[3-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]phenyl]methanol

C31H32ClFN6O3 — CID 174189893

IUPAC[3-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]phenyl]methanol
SMILESNc1ncccc1CN1C=C(OC[C@@]23CCCN2C[C@H](F)C3)Oc2cc(-c3cccc(CO)c3)c(Cl)c3c2C1=NCN3
InChIInChI=1S/C31H32ClFN6O3/c32-27-23(20-5-1-4-19(10-20)16-40)11-24-26-28(27)36-18-37-30(26)38(13-21-6-2-8-35-29(21)34)15-25(42-24)41-17-31-7-3-9-39(31)14-22(33)12-31/h1-2,4-6,8,10-11,15,22,36,40H,3,7,9,12-14,16-18H2,(H2,34,35)/t22-,31+/m1/s1
InChIKeyXAIHYWFGGPIUFK-UVDDSOTQSA-N
MW591.09 g/mol
LogP4.89
Rot. Bonds7

About [3-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]phenyl]methanol

[3-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]phenyl]methanol (PubChem CID 174189893) has the molecular formula C31H32ClFN6O3 and a molecular weight of 591.09 g/mol. Its IUPAC name is [3-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]phenyl]methanol
PubChem CID174189893
Molecular FormulaC31H32ClFN6O3
Molecular Weight591.09 g/mol
Exact Mass590.22
IUPAC Name[3-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]phenyl]methanol
SMILESNc1ncccc1CN1C=C(OC[C@@]23CCCN2C[C@H](F)C3)Oc2cc(-c3cccc(CO)c3)c(Cl)c3c2C1=NCN3
InChIInChI=1S/C31H32ClFN6O3/c32-27-23(20-5-1-4-19(10-20)16-40)11-24-26-28(27)36-18-37-30(26)38(13-21-6-2-8-35-29(21)34)15-25(42-24)41-17-31-7-3-9-39(31)14-22(33)12-31/h1-2,4-6,8,10-11,15,22,36,40H,3,7,9,12-14,16-18H2,(H2,34,35)/t22-,31+/m1/s1
InChIKeyXAIHYWFGGPIUFK-UVDDSOTQSA-N
XLogP4.89
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.09
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [3-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]phenyl]methanol?
The IUPAC name of [3-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]phenyl]methanol (CID 174189893) is [3-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]phenyl]methanol.
What is the SMILES notation for [3-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]phenyl]methanol?
The canonical SMILES for [3-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]phenyl]methanol is Nc1ncccc1CN1C=C(OC[C@@]23CCCN2C[C@H](F)C3)Oc2cc(-c3cccc(CO)c3)c(Cl)c3c2C1=NCN3.
What is the InChIKey of [3-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]phenyl]methanol?
The InChIKey is XAIHYWFGGPIUFK-UVDDSOTQSA-N. The full InChI is InChI=1S/C31H32ClFN6O3/c32-27-23(20-5-1-4-19(10-20)16-40)11-24-26-28(27)36-18-37-30(26)38(13-21-6-2-8-35-29(21)34)15-25(42-24)41-17-31-7-3-9-39(31)14-22(33)12-31/h1-2,4-6,8,10-11,15,22,36,40H,3,7,9,12-14,16-18H2,(H2,34,35)/t22-,31+/m1/s1.
What are the key properties of [3-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]phenyl]methanol?
[3-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]phenyl]methanol has a molecular weight of 591.09 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[13-[(2-amino-3-pyridinyl)methyl]-6-chloro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]phenyl]methanol is sourced from PubChem (CID 174189893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).