17-(butylamino)-25-fluoro-24-(8-fluoro-3-hydroxynaphthalen-1-yl)-15-methyl-2,11-dioxa-8,15,19,23,27,28-hexazapentacyclo[18.7.1.14,10.04,8.021,26]nonacosa-1(27),20(28),21,23,25-pentaen-14-one

C36H43F2N7O4 — CID 166137080

IUPAC17-(butylamino)-25-fluoro-24-(8-fluoro-3-hydroxynaphthalen-1-yl)-15-methyl-2,11-dioxa-8,15,19,23,27,28-hexazapentacyclo[18.7.1.14,10.04,8.021,26]nonacosa-1(27),20(28),21,23,25-pentaen-14-one
SMILESCCCCNC1CNc2nc(nc3c(F)c(-c4cc(O)cc5cccc(F)c45)ncc23)OCC23CCCN2CC(C3)OCCC(=O)N(C)C1
InChIInChI=1S/C36H43F2N7O4/c1-3-4-11-39-23-17-41-34-27-18-40-32(26-15-24(46)14-22-7-5-8-28(37)30(22)26)31(38)33(27)42-35(43-34)49-21-36-10-6-12-45(36)20-25(16-36)48-13-9-29(47)44(2)19-23/h5,7-8,14-15,18,23,25,39,46H,3-4,6,9-13,16-17,19-21H2,1-2H3,(H,41,42,43)
InChIKeyLFIOSRFMMXFUCS-UHFFFAOYSA-N
MW675.78 g/mol
LogP4.86
Rot. Bonds5

About 17-(butylamino)-25-fluoro-24-(8-fluoro-3-hydroxynaphthalen-1-yl)-15-methyl-2,11-dioxa-8,15,19,23,27,28-hexazapentacyclo[18.7.1.14,10.04,8.021,26]nonacosa-1(27),20(28),21,23,25-pentaen-14-one

17-(butylamino)-25-fluoro-24-(8-fluoro-3-hydroxynaphthalen-1-yl)-15-methyl-2,11-dioxa-8,15,19,23,27,28-hexazapentacyclo[18.7.1.14,10.04,8.021,26]nonacosa-1(27),20(28),21,23,25-pentaen-14-one (PubChem CID 166137080) has the molecular formula C36H43F2N7O4 and a molecular weight of 675.78 g/mol. Its IUPAC name is 17-(butylamino)-25-fluoro-24-(8-fluoro-3-hydroxynaphthalen-1-yl)-15-methyl-2,11-dioxa-8,15,19,23,27,28-hexazapentacyclo[18.7.1.14,10.04,8.021,26]nonacosa-1(27),20(28),21,23,25-pentaen-14-one.

Molecular Properties

Compound Name17-(butylamino)-25-fluoro-24-(8-fluoro-3-hydroxynaphthalen-1-yl)-15-methyl-2,11-dioxa-8,15,19,23,27,28-hexazapentacyclo[18.7.1.14,10.04,8.021,26]nonacosa-1(27),20(28),21,23,25-pentaen-14-one
PubChem CID166137080
Molecular FormulaC36H43F2N7O4
Molecular Weight675.78 g/mol
Exact Mass675.33
IUPAC Name17-(butylamino)-25-fluoro-24-(8-fluoro-3-hydroxynaphthalen-1-yl)-15-methyl-2,11-dioxa-8,15,19,23,27,28-hexazapentacyclo[18.7.1.14,10.04,8.021,26]nonacosa-1(27),20(28),21,23,25-pentaen-14-one
SMILESCCCCNC1CNc2nc(nc3c(F)c(-c4cc(O)cc5cccc(F)c45)ncc23)OCC23CCCN2CC(C3)OCCC(=O)N(C)C1
InChIInChI=1S/C36H43F2N7O4/c1-3-4-11-39-23-17-41-34-27-18-40-32(26-15-24(46)14-22-7-5-8-28(37)30(22)26)31(38)33(27)42-35(43-34)49-21-36-10-6-12-45(36)20-25(16-36)48-13-9-29(47)44(2)19-23/h5,7-8,14-15,18,23,25,39,46H,3-4,6,9-13,16-17,19-21H2,1-2H3,(H,41,42,43)
InChIKeyLFIOSRFMMXFUCS-UHFFFAOYSA-N
XLogP4.86
TPSA124.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.78
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 17-(butylamino)-25-fluoro-24-(8-fluoro-3-hydroxynaphthalen-1-yl)-15-methyl-2,11-dioxa-8,15,19,23,27,28-hexazapentacyclo[18.7.1.14,10.04,8.021,26]nonacosa-1(27),20(28),21,23,25-pentaen-14-one with MolForge

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Related Compounds

(4R,7S,14S,20S)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one
CID 166137124
ethane;25-fluoro-26-(8-fluoronaphthalen-1-yl)-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one
CID 166137175
ethane;5-fluoro-4-(25-fluoro-8,12,21-trioxa-2,5,15,23,27,30-hexazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-26-yl)naphthalen-2-ol
CID 166137294
5-ethyl-4-[(4S,7R,14R,20R)-26-fluoro-9,13,22-trioxa-2,16,24,28,31,33-hexazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-27-yl]naphthalen-2-ol
CID 166137250
(4R,7R,14S,20S)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one
CID 166137161
5-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166095253
4-[4-[8-[[(2S)-aziridin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 166115883
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 167610470
3-[2-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]imidazolidine-2,4-dione
CID 167119966
(6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 176662238
4-[4-(4,7-diazaspiro[2.5]octan-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 176855072
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 166535276

Frequently Asked Questions

What is the IUPAC name of 17-(butylamino)-25-fluoro-24-(8-fluoro-3-hydroxynaphthalen-1-yl)-15-methyl-2,11-dioxa-8,15,19,23,27,28-hexazapentacyclo[18.7.1.14,10.04,8.021,26]nonacosa-1(27),20(28),21,23,25-pentaen-14-one?
The IUPAC name of 17-(butylamino)-25-fluoro-24-(8-fluoro-3-hydroxynaphthalen-1-yl)-15-methyl-2,11-dioxa-8,15,19,23,27,28-hexazapentacyclo[18.7.1.14,10.04,8.021,26]nonacosa-1(27),20(28),21,23,25-pentaen-14-one (CID 166137080) is 17-(butylamino)-25-fluoro-24-(8-fluoro-3-hydroxynaphthalen-1-yl)-15-methyl-2,11-dioxa-8,15,19,23,27,28-hexazapentacyclo[18.7.1.14,10.04,8.021,26]nonacosa-1(27),20(28),21,23,25-pentaen-14-one.
What is the SMILES notation for 17-(butylamino)-25-fluoro-24-(8-fluoro-3-hydroxynaphthalen-1-yl)-15-methyl-2,11-dioxa-8,15,19,23,27,28-hexazapentacyclo[18.7.1.14,10.04,8.021,26]nonacosa-1(27),20(28),21,23,25-pentaen-14-one?
The canonical SMILES for 17-(butylamino)-25-fluoro-24-(8-fluoro-3-hydroxynaphthalen-1-yl)-15-methyl-2,11-dioxa-8,15,19,23,27,28-hexazapentacyclo[18.7.1.14,10.04,8.021,26]nonacosa-1(27),20(28),21,23,25-pentaen-14-one is CCCCNC1CNc2nc(nc3c(F)c(-c4cc(O)cc5cccc(F)c45)ncc23)OCC23CCCN2CC(C3)OCCC(=O)N(C)C1.
What is the InChIKey of 17-(butylamino)-25-fluoro-24-(8-fluoro-3-hydroxynaphthalen-1-yl)-15-methyl-2,11-dioxa-8,15,19,23,27,28-hexazapentacyclo[18.7.1.14,10.04,8.021,26]nonacosa-1(27),20(28),21,23,25-pentaen-14-one?
The InChIKey is LFIOSRFMMXFUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F2N7O4/c1-3-4-11-39-23-17-41-34-27-18-40-32(26-15-24(46)14-22-7-5-8-28(37)30(22)26)31(38)33(27)42-35(43-34)49-21-36-10-6-12-45(36)20-25(16-36)48-13-9-29(47)44(2)19-23/h5,7-8,14-15,18,23,25,39,46H,3-4,6,9-13,16-17,19-21H2,1-2H3,(H,41,42,43).
What are the key properties of 17-(butylamino)-25-fluoro-24-(8-fluoro-3-hydroxynaphthalen-1-yl)-15-methyl-2,11-dioxa-8,15,19,23,27,28-hexazapentacyclo[18.7.1.14,10.04,8.021,26]nonacosa-1(27),20(28),21,23,25-pentaen-14-one?
17-(butylamino)-25-fluoro-24-(8-fluoro-3-hydroxynaphthalen-1-yl)-15-methyl-2,11-dioxa-8,15,19,23,27,28-hexazapentacyclo[18.7.1.14,10.04,8.021,26]nonacosa-1(27),20(28),21,23,25-pentaen-14-one has a molecular weight of 675.78 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(butylamino)-25-fluoro-24-(8-fluoro-3-hydroxynaphthalen-1-yl)-15-methyl-2,11-dioxa-8,15,19,23,27,28-hexazapentacyclo[18.7.1.14,10.04,8.021,26]nonacosa-1(27),20(28),21,23,25-pentaen-14-one is sourced from PubChem (CID 166137080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).