(1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one

C27H30FN5O4 — CID 135105904

IUPAC(1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one
SMILESCOc1cccc2c1OCc1cn(nn1)CCOc1ccc(F)cc1C(=O)NC1[C@@H]3CC[C@H]1CN(C2)C3
InChIInChI=1S/C27H30FN5O4/c1-35-24-4-2-3-19-14-32-12-17-5-6-18(13-32)25(17)29-27(34)22-11-20(28)7-8-23(22)36-10-9-33-15-21(30-31-33)16-37-26(19)24/h2-4,7-8,11,15,17-18,25H,5-6,9-10,12-14,16H2,1H3,(H,29,34)/t17-,18+,25?
InChIKeyJOIONFBNIJAKHE-OXUKXLDXSA-N
MW507.57 g/mol
LogP3.04
Rot. Bonds1

About (1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one

(1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one (PubChem CID 135105904) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is (1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one.

Molecular Properties

Compound Name(1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one
PubChem CID135105904
Molecular FormulaC27H30FN5O4
Molecular Weight507.57 g/mol
Exact Mass507.23
IUPAC Name(1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one
SMILESCOc1cccc2c1OCc1cn(nn1)CCOc1ccc(F)cc1C(=O)NC1[C@@H]3CC[C@H]1CN(C2)C3
InChIInChI=1S/C27H30FN5O4/c1-35-24-4-2-3-19-14-32-12-17-5-6-18(13-32)25(17)29-27(34)22-11-20(28)7-8-23(22)36-10-9-33-15-21(30-31-33)16-37-26(19)24/h2-4,7-8,11,15,17-18,25H,5-6,9-10,12-14,16H2,1H3,(H,29,34)/t17-,18+,25?
InChIKeyJOIONFBNIJAKHE-OXUKXLDXSA-N
XLogP3.04
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one with MolForge

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Related Compounds

21-fluoro-7-methoxy-9,17-dioxa-1,12,13,14,25-pentazapentacyclo[23.2.2.111,14.03,8.018,23]triaconta-3(8),4,6,11(30),12,18(23),19,21-octaen-24-one
CID 135109837
(1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one
CID 135102025
(6S,7S)-15,27-dimethoxy-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.16,9.119,22.03,7.011,16]dotriaconta-1(28),11(16),12,14,19(31),20,26,29-octaen-2-one
CID 135110989
5-methoxy-19-methyl-3,23-dioxa-11,15,26,27,28-pentazatetracyclo[24.2.1.04,9.017,22]nonacosa-1(29),4(9),5,7,17(22),18,20,27-octaene-10,16-dione
CID 135097234
11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one
CID 135106527
5-methoxy-11,14-dimethyl-3,22-dioxa-11,14,17,26,27,28-hexazatetracyclo[24.2.1.04,9.016,21]nonacosa-1(29),4(9),5,7,16(21),17,19,27-octaen-15-one
CID 135110567
5-fluoro-9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.1.112,15.03,8]tetracosa-3(8),4,6,13,15(24)-pentaene-2,18-dione
CID 135092641
(5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one
CID 135089947
(13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131914702
(1R,16S)-6-fluoro-18-[(8-methoxy-2H-chromen-3-yl)methyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
CID 165426164
(4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride
CID 154911658
5-fluoro-9-oxa-1,12,13,14,20-pentazatetracyclo[21.3.1.112,15.03,8]octacosa-3(8),4,6,13,15(28)-pentaene-2,19-dione
CID 135115279

Frequently Asked Questions

What is the IUPAC name of (1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one?
The IUPAC name of (1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one (CID 135105904) is (1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one.
What is the SMILES notation for (1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one?
The canonical SMILES for (1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one is COc1cccc2c1OCc1cn(nn1)CCOc1ccc(F)cc1C(=O)NC1[C@@H]3CC[C@H]1CN(C2)C3.
What is the InChIKey of (1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one?
The InChIKey is JOIONFBNIJAKHE-OXUKXLDXSA-N. The full InChI is InChI=1S/C27H30FN5O4/c1-35-24-4-2-3-19-14-32-12-17-5-6-18(13-32)25(17)29-27(34)22-11-20(28)7-8-23(22)36-10-9-33-15-21(30-31-33)16-37-26(19)24/h2-4,7-8,11,15,17-18,25H,5-6,9-10,12-14,16H2,1H3,(H,29,34)/t17-,18+,25?.
What are the key properties of (1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one?
(1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one has a molecular weight of 507.57 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,29R)-7-fluoro-21-methoxy-11,19-dioxa-3,14,15,16,27-pentazahexacyclo[25.4.1.114,17.02,29.05,10.020,25]tritriaconta-5(10),6,8,15,17(33),20(25),21,23-octaen-4-one is sourced from PubChem (CID 135105904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).