4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid

C32H26N4O4 — CID 90054350

IUPAC4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
SMILESCc1c(-c2ncnc3[nH]c(-c4ccc(C(=O)O)cc4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1=O
InChIInChI=1S/C32H26N4O4/c1-18-23(29-25-16-26(35-30(25)34-17-33-29)20-7-9-21(10-8-20)32(38)39)3-2-4-27(18)36-13-14-40-28-15-22(19-5-6-19)11-12-24(28)31(36)37/h2-4,7-12,15-17,19H,5-6,13-14H2,1H3,(H,38,39)(H,33,34,35)
InChIKeyLZMYAHCBIPIJRP-UHFFFAOYSA-N
MW530.58 g/mol
LogP6.22
Rot. Bonds5

About 4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid

4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid (PubChem CID 90054350) has the molecular formula C32H26N4O4 and a molecular weight of 530.58 g/mol. Its IUPAC name is 4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
PubChem CID90054350
Molecular FormulaC32H26N4O4
Molecular Weight530.58 g/mol
Exact Mass530.20
IUPAC Name4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
SMILESCc1c(-c2ncnc3[nH]c(-c4ccc(C(=O)O)cc4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1=O
InChIInChI=1S/C32H26N4O4/c1-18-23(29-25-16-26(35-30(25)34-17-33-29)20-7-9-21(10-8-20)32(38)39)3-2-4-27(18)36-13-14-40-28-15-22(19-5-6-19)11-12-24(28)31(36)37/h2-4,7-12,15-17,19H,5-6,13-14H2,1H3,(H,38,39)(H,33,34,35)
InChIKeyLZMYAHCBIPIJRP-UHFFFAOYSA-N
XLogP6.22
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
The IUPAC name of 4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid (CID 90054350) is 4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
The canonical SMILES for 4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid is Cc1c(-c2ncnc3[nH]c(-c4ccc(C(=O)O)cc4)cc23)cccc1N1CCOc2cc(C3CC3)ccc2C1=O.
What is the InChIKey of 4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
The InChIKey is LZMYAHCBIPIJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O4/c1-18-23(29-25-16-26(35-30(25)34-17-33-29)20-7-9-21(10-8-20)32(38)39)3-2-4-27(18)36-13-14-40-28-15-22(19-5-6-19)11-12-24(28)31(36)37/h2-4,7-12,15-17,19H,5-6,13-14H2,1H3,(H,38,39)(H,33,34,35).
What are the key properties of 4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid has a molecular weight of 530.58 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid is sourced from PubChem (CID 90054350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).