(3R,14R)-16-fluoro-18-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaene-22-carbonitrile

C31H32F2N4O — CID 167072895

IUPAC(3R,14R)-16-fluoro-18-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaene-22-carbonitrile
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3c(F)cc(OC4CCN(CCCF)C4)cc3C3C4(C#N)CC3(C4)N21
InChIInChI=1S/C31H32F2N4O/c1-18-11-22-21-5-2-3-6-25(21)35-27(22)28-26-23(29-30(17-34)15-31(29,16-30)37(18)28)12-20(13-24(26)33)38-19-7-10-36(14-19)9-4-8-32/h2-3,5-6,12-13,18-19,28-29,35H,4,7-11,14-16H2,1H3/t18-,19?,28-,29?,30?,31?/m1/s1
InChIKeyXGYKSNKKQYXMPG-UEDATTPGSA-N
MW514.62 g/mol
LogP5.61
Rot. Bonds5

About (3R,14R)-16-fluoro-18-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaene-22-carbonitrile

(3R,14R)-16-fluoro-18-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaene-22-carbonitrile (PubChem CID 167072895) has the molecular formula C31H32F2N4O and a molecular weight of 514.62 g/mol. Its IUPAC name is (3R,14R)-16-fluoro-18-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaene-22-carbonitrile.

Molecular Properties

Compound Name(3R,14R)-16-fluoro-18-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaene-22-carbonitrile
PubChem CID167072895
Molecular FormulaC31H32F2N4O
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name(3R,14R)-16-fluoro-18-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaene-22-carbonitrile
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3c(F)cc(OC4CCN(CCCF)C4)cc3C3C4(C#N)CC3(C4)N21
InChIInChI=1S/C31H32F2N4O/c1-18-11-22-21-5-2-3-6-25(21)35-27(22)28-26-23(29-30(17-34)15-31(29,16-30)37(18)28)12-20(13-24(26)33)38-19-7-10-36(14-19)9-4-8-32/h2-3,5-6,12-13,18-19,28-29,35H,4,7-11,14-16H2,1H3/t18-,19?,28-,29?,30?,31?/m1/s1
InChIKeyXGYKSNKKQYXMPG-UEDATTPGSA-N
XLogP5.61
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (3R,14R)-16-fluoro-18-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaene-22-carbonitrile with MolForge

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Related Compounds

3-[(1R,3R)-1-[4-[(3R)-1-butylpyrrolidin-3-yl]oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile
CID 164775231
3-[(1S,3S)-1-[2,6-difluoro-4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carboxamide;sulfane
CID 165110896
4-[(1R,3R)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pent-4-enenitrile
CID 167072701
3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile
CID 164561318
3-[(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]cyclobuta-1,2-diene-1-carbonitrile;molecular hydrogen;hydrofluoride
CID 164561317
(1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410862
(1R)-1-[(3S,14S)-16-fluoro-18-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-22-yl]ethanol
CID 167141638
(1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410651
[3-[(1R,3R)-1-[2,6-difluoro-4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol
CID 164561431
3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
CID 121410816
(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-1-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167141474
(1S,3R)-2-(2,2-difluoroethyl)-1-[5-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxythiophen-2-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170950777

Frequently Asked Questions

What is the IUPAC name of (3R,14R)-16-fluoro-18-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaene-22-carbonitrile?
The IUPAC name of (3R,14R)-16-fluoro-18-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaene-22-carbonitrile (CID 167072895) is (3R,14R)-16-fluoro-18-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaene-22-carbonitrile.
What is the SMILES notation for (3R,14R)-16-fluoro-18-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaene-22-carbonitrile?
The canonical SMILES for (3R,14R)-16-fluoro-18-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaene-22-carbonitrile is C[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3c(F)cc(OC4CCN(CCCF)C4)cc3C3C4(C#N)CC3(C4)N21.
What is the InChIKey of (3R,14R)-16-fluoro-18-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaene-22-carbonitrile?
The InChIKey is XGYKSNKKQYXMPG-UEDATTPGSA-N. The full InChI is InChI=1S/C31H32F2N4O/c1-18-11-22-21-5-2-3-6-25(21)35-27(22)28-26-23(29-30(17-34)15-31(29,16-30)37(18)28)12-20(13-24(26)33)38-19-7-10-36(14-19)9-4-8-32/h2-3,5-6,12-13,18-19,28-29,35H,4,7-11,14-16H2,1H3/t18-,19?,28-,29?,30?,31?/m1/s1.
What are the key properties of (3R,14R)-16-fluoro-18-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaene-22-carbonitrile?
(3R,14R)-16-fluoro-18-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaene-22-carbonitrile has a molecular weight of 514.62 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,14R)-16-fluoro-18-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaene-22-carbonitrile is sourced from PubChem (CID 167072895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).