(2R)-2-hydroxy-1-[2-(1-phenylcyclopropyl)-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-(3-propan-2-yloxyphenyl)phenyl]ethanone

C34H37N3O3 — CID 176887392

IUPAC(2R)-2-hydroxy-1-[2-(1-phenylcyclopropyl)-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-(3-propan-2-yloxyphenyl)phenyl]ethanone
SMILESCC(C)Oc1cccc(-c2cccc([C@@H](O)C(=O)N3CCCC4=C(CN=C(C5(c6ccccc6)CC5)N4)C3)c2)c1
InChIInChI=1S/C34H37N3O3/c1-23(2)40-29-14-7-10-25(20-29)24-9-6-11-26(19-24)31(38)32(39)37-18-8-15-30-27(22-37)21-35-33(36-30)34(16-17-34)28-12-4-3-5-13-28/h3-7,9-14,19-20,23,31,38H,8,15-18,21-22H2,1-2H3,(H,35,36)/t31-/m1/s1
InChIKeyPSHFVOPBDGZZHD-WJOKGBTCSA-N
MW535.69 g/mol
LogP5.78
Rot. Bonds7

About (2R)-2-hydroxy-1-[2-(1-phenylcyclopropyl)-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-(3-propan-2-yloxyphenyl)phenyl]ethanone

(2R)-2-hydroxy-1-[2-(1-phenylcyclopropyl)-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-(3-propan-2-yloxyphenyl)phenyl]ethanone (PubChem CID 176887392) has the molecular formula C34H37N3O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is (2R)-2-hydroxy-1-[2-(1-phenylcyclopropyl)-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-(3-propan-2-yloxyphenyl)phenyl]ethanone.

Molecular Properties

Compound Name(2R)-2-hydroxy-1-[2-(1-phenylcyclopropyl)-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-(3-propan-2-yloxyphenyl)phenyl]ethanone
PubChem CID176887392
Molecular FormulaC34H37N3O3
Molecular Weight535.69 g/mol
Exact Mass535.28
IUPAC Name(2R)-2-hydroxy-1-[2-(1-phenylcyclopropyl)-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-(3-propan-2-yloxyphenyl)phenyl]ethanone
SMILESCC(C)Oc1cccc(-c2cccc([C@@H](O)C(=O)N3CCCC4=C(CN=C(C5(c6ccccc6)CC5)N4)C3)c2)c1
InChIInChI=1S/C34H37N3O3/c1-23(2)40-29-14-7-10-25(20-29)24-9-6-11-26(19-24)31(38)32(39)37-18-8-15-30-27(22-37)21-35-33(36-30)34(16-17-34)28-12-4-3-5-13-28/h3-7,9-14,19-20,23,31,38H,8,15-18,21-22H2,1-2H3,(H,35,36)/t31-/m1/s1
InChIKeyPSHFVOPBDGZZHD-WJOKGBTCSA-N
XLogP5.78
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-hydroxy-1-[2-(1-phenylcyclopropyl)-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-(3-propan-2-yloxyphenyl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-1-[2-(1-phenylcyclopropyl)-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-(3-propan-2-yloxyphenyl)phenyl]ethanone?
The IUPAC name of (2R)-2-hydroxy-1-[2-(1-phenylcyclopropyl)-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-(3-propan-2-yloxyphenyl)phenyl]ethanone (CID 176887392) is (2R)-2-hydroxy-1-[2-(1-phenylcyclopropyl)-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-(3-propan-2-yloxyphenyl)phenyl]ethanone.
What is the SMILES notation for (2R)-2-hydroxy-1-[2-(1-phenylcyclopropyl)-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-(3-propan-2-yloxyphenyl)phenyl]ethanone?
The canonical SMILES for (2R)-2-hydroxy-1-[2-(1-phenylcyclopropyl)-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-(3-propan-2-yloxyphenyl)phenyl]ethanone is CC(C)Oc1cccc(-c2cccc([C@@H](O)C(=O)N3CCCC4=C(CN=C(C5(c6ccccc6)CC5)N4)C3)c2)c1.
What is the InChIKey of (2R)-2-hydroxy-1-[2-(1-phenylcyclopropyl)-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-(3-propan-2-yloxyphenyl)phenyl]ethanone?
The InChIKey is PSHFVOPBDGZZHD-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H37N3O3/c1-23(2)40-29-14-7-10-25(20-29)24-9-6-11-26(19-24)31(38)32(39)37-18-8-15-30-27(22-37)21-35-33(36-30)34(16-17-34)28-12-4-3-5-13-28/h3-7,9-14,19-20,23,31,38H,8,15-18,21-22H2,1-2H3,(H,35,36)/t31-/m1/s1.
What are the key properties of (2R)-2-hydroxy-1-[2-(1-phenylcyclopropyl)-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-(3-propan-2-yloxyphenyl)phenyl]ethanone?
(2R)-2-hydroxy-1-[2-(1-phenylcyclopropyl)-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-(3-propan-2-yloxyphenyl)phenyl]ethanone has a molecular weight of 535.69 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-1-[2-(1-phenylcyclopropyl)-1,4,5,7,8,9-hexahydropyrimido[5,4-c]azepin-6-yl]-2-[3-(3-propan-2-yloxyphenyl)phenyl]ethanone is sourced from PubChem (CID 176887392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).