(8S)-4-[3-[2-[1-(azetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3,8,9-tetrahydro-1,4-benzoxazepin-5-one

C35H35F2N5O4 — CID 121477979

IUPAC(8S)-4-[3-[2-[1-(azetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3,8,9-tetrahydro-1,4-benzoxazepin-5-one
SMILESO=C(N1CC=C(c2cc3c(-c4cc(F)cc(N5CCOC6=C(C5=O)C(F)=C[C@H](C5CC5)C6)c4CO)ccnc3[nH]2)CC1)N1CCC1
InChIInChI=1S/C35H35F2N5O4/c36-23-16-25(24-4-7-38-33-26(24)18-29(39-33)21-5-10-41(11-6-21)35(45)40-8-1-9-40)27(19-43)30(17-23)42-12-13-46-31-15-22(20-2-3-20)14-28(37)32(31)34(42)44/h4-5,7,14,16-18,20,22,43H,1-3,6,8-13,15,19H2,(H,38,39)/t22-/m0/s1
InChIKeyUBBQEUKVGRGURN-QFIPXVFZSA-N
MW627.69 g/mol
LogP5.68
Rot. Bonds5

About (8S)-4-[3-[2-[1-(azetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3,8,9-tetrahydro-1,4-benzoxazepin-5-one

(8S)-4-[3-[2-[1-(azetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3,8,9-tetrahydro-1,4-benzoxazepin-5-one (PubChem CID 121477979) has the molecular formula C35H35F2N5O4 and a molecular weight of 627.69 g/mol. Its IUPAC name is (8S)-4-[3-[2-[1-(azetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3,8,9-tetrahydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name(8S)-4-[3-[2-[1-(azetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3,8,9-tetrahydro-1,4-benzoxazepin-5-one
PubChem CID121477979
Molecular FormulaC35H35F2N5O4
Molecular Weight627.69 g/mol
Exact Mass627.27
IUPAC Name(8S)-4-[3-[2-[1-(azetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3,8,9-tetrahydro-1,4-benzoxazepin-5-one
SMILESO=C(N1CC=C(c2cc3c(-c4cc(F)cc(N5CCOC6=C(C5=O)C(F)=C[C@H](C5CC5)C6)c4CO)ccnc3[nH]2)CC1)N1CCC1
InChIInChI=1S/C35H35F2N5O4/c36-23-16-25(24-4-7-38-33-26(24)18-29(39-33)21-5-10-41(11-6-21)35(45)40-8-1-9-40)27(19-43)30(17-23)42-12-13-46-31-15-22(20-2-3-20)14-28(37)32(31)34(42)44/h4-5,7,14,16-18,20,22,43H,1-3,6,8-13,15,19H2,(H,38,39)/t22-/m0/s1
InChIKeyUBBQEUKVGRGURN-QFIPXVFZSA-N
XLogP5.68
TPSA102.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.69
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8S)-4-[3-[2-[1-(azetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3,8,9-tetrahydro-1,4-benzoxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-4-[3-[2-[1-(azetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3,8,9-tetrahydro-1,4-benzoxazepin-5-one?
The IUPAC name of (8S)-4-[3-[2-[1-(azetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3,8,9-tetrahydro-1,4-benzoxazepin-5-one (CID 121477979) is (8S)-4-[3-[2-[1-(azetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3,8,9-tetrahydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for (8S)-4-[3-[2-[1-(azetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3,8,9-tetrahydro-1,4-benzoxazepin-5-one?
The canonical SMILES for (8S)-4-[3-[2-[1-(azetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3,8,9-tetrahydro-1,4-benzoxazepin-5-one is O=C(N1CC=C(c2cc3c(-c4cc(F)cc(N5CCOC6=C(C5=O)C(F)=C[C@H](C5CC5)C6)c4CO)ccnc3[nH]2)CC1)N1CCC1.
What is the InChIKey of (8S)-4-[3-[2-[1-(azetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3,8,9-tetrahydro-1,4-benzoxazepin-5-one?
The InChIKey is UBBQEUKVGRGURN-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H35F2N5O4/c36-23-16-25(24-4-7-38-33-26(24)18-29(39-33)21-5-10-41(11-6-21)35(45)40-8-1-9-40)27(19-43)30(17-23)42-12-13-46-31-15-22(20-2-3-20)14-28(37)32(31)34(42)44/h4-5,7,14,16-18,20,22,43H,1-3,6,8-13,15,19H2,(H,38,39)/t22-/m0/s1.
What are the key properties of (8S)-4-[3-[2-[1-(azetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3,8,9-tetrahydro-1,4-benzoxazepin-5-one?
(8S)-4-[3-[2-[1-(azetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3,8,9-tetrahydro-1,4-benzoxazepin-5-one has a molecular weight of 627.69 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-4-[3-[2-[1-(azetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluoro-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3,8,9-tetrahydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 121477979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).