24-(3-azabicyclo[5.1.0]octan-7-ylmethoxy)-30-fluoro-9-methyl-15-oxa-5,6,17,21,23,25,29-heptazahexacyclo[24.3.1.118,21.02,10.03,7.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one

C32H37FN8O3 — CID 177330699

IUPAC24-(3-azabicyclo[5.1.0]octan-7-ylmethoxy)-30-fluoro-9-methyl-15-oxa-5,6,17,21,23,25,29-heptazahexacyclo[24.3.1.118,21.02,10.03,7.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one
SMILESCc1cc2[nH]ncc2c2c1CCCCOC(=O)NC1CCN(C1)c1nc(OCC34CCCNCC3C4)nc3c(F)c-2ncc13
InChIInChI=1S/C32H37FN8O3/c1-18-11-24-22(15-36-40-24)25-21(18)5-2-3-10-43-31(42)37-20-6-9-41(16-20)29-23-14-35-28(25)26(33)27(23)38-30(39-29)44-17-32-7-4-8-34-13-19(32)12-32/h11,14-15,19-20,34H,2-10,12-13,16-17H2,1H3,(H,36,40)(H,37,42)
InChIKeyBVFBCXCFGZPNER-UHFFFAOYSA-N
MW600.70 g/mol
LogP4.43
Rot. Bonds3

About 24-(3-azabicyclo[5.1.0]octan-7-ylmethoxy)-30-fluoro-9-methyl-15-oxa-5,6,17,21,23,25,29-heptazahexacyclo[24.3.1.118,21.02,10.03,7.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one

24-(3-azabicyclo[5.1.0]octan-7-ylmethoxy)-30-fluoro-9-methyl-15-oxa-5,6,17,21,23,25,29-heptazahexacyclo[24.3.1.118,21.02,10.03,7.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one (PubChem CID 177330699) has the molecular formula C32H37FN8O3 and a molecular weight of 600.70 g/mol. Its IUPAC name is 24-(3-azabicyclo[5.1.0]octan-7-ylmethoxy)-30-fluoro-9-methyl-15-oxa-5,6,17,21,23,25,29-heptazahexacyclo[24.3.1.118,21.02,10.03,7.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one.

Molecular Properties

Compound Name24-(3-azabicyclo[5.1.0]octan-7-ylmethoxy)-30-fluoro-9-methyl-15-oxa-5,6,17,21,23,25,29-heptazahexacyclo[24.3.1.118,21.02,10.03,7.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one
PubChem CID177330699
Molecular FormulaC32H37FN8O3
Molecular Weight600.70 g/mol
Exact Mass600.30
IUPAC Name24-(3-azabicyclo[5.1.0]octan-7-ylmethoxy)-30-fluoro-9-methyl-15-oxa-5,6,17,21,23,25,29-heptazahexacyclo[24.3.1.118,21.02,10.03,7.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one
SMILESCc1cc2[nH]ncc2c2c1CCCCOC(=O)NC1CCN(C1)c1nc(OCC34CCCNCC3C4)nc3c(F)c-2ncc13
InChIInChI=1S/C32H37FN8O3/c1-18-11-24-22(15-36-40-24)25-21(18)5-2-3-10-43-31(42)37-20-6-9-41(16-20)29-23-14-35-28(25)26(33)27(23)38-30(39-29)44-17-32-7-4-8-34-13-19(32)12-32/h11,14-15,19-20,34H,2-10,12-13,16-17H2,1H3,(H,36,40)(H,37,42)
InChIKeyBVFBCXCFGZPNER-UHFFFAOYSA-N
XLogP4.43
TPSA130.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.70
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 24-(3-azabicyclo[5.1.0]octan-7-ylmethoxy)-30-fluoro-9-methyl-15-oxa-5,6,17,21,23,25,29-heptazahexacyclo[24.3.1.118,21.02,10.03,7.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one with MolForge

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Related Compounds

(11R,13R,19R)-9-chloro-31-fluoro-25-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one
CID 177330513
(11S,13S,19R)-9-chloro-25-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-31-fluoro-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one
CID 177330626
(17R)-9-chloro-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16,18-dioxa-5,6,21,23,25,29-hexazahexacyclo[24.3.1.117,21.02,10.03,7.022,27]hentriaconta-1(29),2,4,7,9,22,24,26(30),27-nonaene
CID 177285038
30-fluoro-24-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-5,6,16,21,23,25,29-heptazaheptacyclo[24.3.1.117,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaene
CID 177330375
(11S,13S,19R,21S)-9-chloro-21,32-difluoro-26-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,23,25,27,31-heptazaheptacyclo[26.3.1.119,23.02,10.03,7.011,13.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaen-17-one
CID 177330401
18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,9,14,15,25-heptazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11,13,16,18-nonaen-24-one
CID 170957242
(17S,19R)-9-chloro-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-hydroxy-5,6,16,21,23,25,29-heptazahexacyclo[24.3.1.117,21.02,10.03,7.022,27]hentriaconta-1(29),2,4,7,9,22,24,26(30),27-nonaen-15-one
CID 172637890
(26R)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-23,25,28-trioxa-1,3,5,9,14,15-hexazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one
CID 172637904
(3R)-1-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 170956514
(26S)-18-chloro-32-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-26-methyl-25,28-dioxa-1,3,5,9,14,15,23-heptazahexacyclo[24.4.1.16,10.02,7.011,19.012,16]dotriaconta-2,4,6(32),7,9,11,13,16,18-nonaen-24-one
CID 177330395
(11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one
CID 177330360
(13S,19S,20R)-9-chloro-20,31-difluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16-oxa-5,6,18,22,24,26,30-heptazaheptacyclo[25.3.1.119,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaen-17-one
CID 177330289

Frequently Asked Questions

What is the IUPAC name of 24-(3-azabicyclo[5.1.0]octan-7-ylmethoxy)-30-fluoro-9-methyl-15-oxa-5,6,17,21,23,25,29-heptazahexacyclo[24.3.1.118,21.02,10.03,7.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one?
The IUPAC name of 24-(3-azabicyclo[5.1.0]octan-7-ylmethoxy)-30-fluoro-9-methyl-15-oxa-5,6,17,21,23,25,29-heptazahexacyclo[24.3.1.118,21.02,10.03,7.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one (CID 177330699) is 24-(3-azabicyclo[5.1.0]octan-7-ylmethoxy)-30-fluoro-9-methyl-15-oxa-5,6,17,21,23,25,29-heptazahexacyclo[24.3.1.118,21.02,10.03,7.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one.
What is the SMILES notation for 24-(3-azabicyclo[5.1.0]octan-7-ylmethoxy)-30-fluoro-9-methyl-15-oxa-5,6,17,21,23,25,29-heptazahexacyclo[24.3.1.118,21.02,10.03,7.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one?
The canonical SMILES for 24-(3-azabicyclo[5.1.0]octan-7-ylmethoxy)-30-fluoro-9-methyl-15-oxa-5,6,17,21,23,25,29-heptazahexacyclo[24.3.1.118,21.02,10.03,7.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one is Cc1cc2[nH]ncc2c2c1CCCCOC(=O)NC1CCN(C1)c1nc(OCC34CCCNCC3C4)nc3c(F)c-2ncc13.
What is the InChIKey of 24-(3-azabicyclo[5.1.0]octan-7-ylmethoxy)-30-fluoro-9-methyl-15-oxa-5,6,17,21,23,25,29-heptazahexacyclo[24.3.1.118,21.02,10.03,7.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one?
The InChIKey is BVFBCXCFGZPNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN8O3/c1-18-11-24-22(15-36-40-24)25-21(18)5-2-3-10-43-31(42)37-20-6-9-41(16-20)29-23-14-35-28(25)26(33)27(23)38-30(39-29)44-17-32-7-4-8-34-13-19(32)12-32/h11,14-15,19-20,34H,2-10,12-13,16-17H2,1H3,(H,36,40)(H,37,42).
What are the key properties of 24-(3-azabicyclo[5.1.0]octan-7-ylmethoxy)-30-fluoro-9-methyl-15-oxa-5,6,17,21,23,25,29-heptazahexacyclo[24.3.1.118,21.02,10.03,7.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one?
24-(3-azabicyclo[5.1.0]octan-7-ylmethoxy)-30-fluoro-9-methyl-15-oxa-5,6,17,21,23,25,29-heptazahexacyclo[24.3.1.118,21.02,10.03,7.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one has a molecular weight of 600.70 g/mol, XLogP of 4.43, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(3-azabicyclo[5.1.0]octan-7-ylmethoxy)-30-fluoro-9-methyl-15-oxa-5,6,17,21,23,25,29-heptazahexacyclo[24.3.1.118,21.02,10.03,7.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one is sourced from PubChem (CID 177330699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).