3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid

C39H40N4O5 — CID 66795426

IUPAC3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
SMILESCC(C)(C1=NC=C(N1)C2=CC=C(C=C2)C=CC(=O)O)NC(=O)C3=CC4=C(C=C3)C(=C5N4CCOC6=C5C=CC(=C6)OC)C7CCCCC7
InChIInChI=1S/C39H40N4O5/c1-39(2,38-40-23-31(41-38)25-12-9-24(10-13-25)11-18-34(44)45)42-37(46)27-14-16-29-32(21-27)43-19-20-48-33-22-28(47-3)15-17-30(33)36(43)35(29)26-7-5-4-6-8-26/h9-18,21-23,26H,4-8,19-20H2,1-3H3,(H,40,41)(H,42,46)(H,44,45)
InChIKeyFYLIPWNSPATJGC-UHFFFAOYSA-N
MW644.80 g/mol
LogP7.00
Rot. Bonds8

About 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid

3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid (PubChem CID 66795426) has the molecular formula C39H40N4O5 and a molecular weight of 644.80 g/mol. Its IUPAC name is 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
PubChem CID66795426
Molecular FormulaC39H40N4O5
Molecular Weight644.80 g/mol
Exact Mass644.30
IUPAC Name3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
SMILESCC(C)(C1=NC=C(N1)C2=CC=C(C=C2)C=CC(=O)O)NC(=O)C3=CC4=C(C=C3)C(=C5N4CCOC6=C5C=CC(=C6)OC)C7CCCCC7
InChIInChI=1S/C39H40N4O5/c1-39(2,38-40-23-31(41-38)25-12-9-24(10-13-25)11-18-34(44)45)42-37(46)27-14-16-29-32(21-27)43-19-20-48-33-22-28(47-3)15-17-30(33)36(43)35(29)26-7-5-4-6-8-26/h9-18,21-23,26H,4-8,19-20H2,1-3H3,(H,40,41)(H,42,46)(H,44,45)
InChIKeyFYLIPWNSPATJGC-UHFFFAOYSA-N
XLogP7.00
TPSA118.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity1150

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.80
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid (CID 66795426) is 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid is CC(C)(C1=NC=C(N1)C2=CC=C(C=C2)C=CC(=O)O)NC(=O)C3=CC4=C(C=C3)C(=C5N4CCOC6=C5C=CC(=C6)OC)C7CCCCC7.
What is the InChIKey of 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is FYLIPWNSPATJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O5/c1-39(2,38-40-23-31(41-38)25-12-9-24(10-13-25)11-18-34(44)45)42-37(46)27-14-16-29-32(21-27)43-19-20-48-33-22-28(47-3)15-17-30(33)36(43)35(29)26-7-5-4-6-8-26/h9-18,21-23,26H,4-8,19-20H2,1-3H3,(H,40,41)(H,42,46)(H,44,45).
What are the key properties of 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid?
3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 644.80 g/mol, XLogP of 7.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66795426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).