6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-[3-(2-methoxyethoxy)phenyl]phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

C34H34ClN3O5 — CID 175367309

IUPAC6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-[3-(2-methoxyethoxy)phenyl]phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESCOCCOc1cccc(-c2cccc(C3(c4nc5c(c(=O)[nH]4)CN(C(=O)C(O)c4cccc(Cl)c4)CCC5)CC3)c2)c1
InChIInChI=1S/C34H34ClN3O5/c1-42-16-17-43-27-11-4-7-23(20-27)22-6-2-9-25(18-22)34(13-14-34)33-36-29-12-5-15-38(21-28(29)31(40)37-33)32(41)30(39)24-8-3-10-26(35)19-24/h2-4,6-11,18-20,30,39H,5,12-17,21H2,1H3,(H,36,37,40)
InChIKeyYEIFRPZNGJQDIB-UHFFFAOYSA-N
MW600.12 g/mol
LogP5.20
Rot. Bonds9

About 6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-[3-(2-methoxyethoxy)phenyl]phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-[3-(2-methoxyethoxy)phenyl]phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 175367309) has the molecular formula C34H34ClN3O5 and a molecular weight of 600.12 g/mol. Its IUPAC name is 6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-[3-(2-methoxyethoxy)phenyl]phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

Compound Name6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-[3-(2-methoxyethoxy)phenyl]phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
PubChem CID175367309
Molecular FormulaC34H34ClN3O5
Molecular Weight600.12 g/mol
Exact Mass599.22
IUPAC Name6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-[3-(2-methoxyethoxy)phenyl]phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
SMILESCOCCOc1cccc(-c2cccc(C3(c4nc5c(c(=O)[nH]4)CN(C(=O)C(O)c4cccc(Cl)c4)CCC5)CC3)c2)c1
InChIInChI=1S/C34H34ClN3O5/c1-42-16-17-43-27-11-4-7-23(20-27)22-6-2-9-25(18-22)34(13-14-34)33-36-29-12-5-15-38(21-28(29)31(40)37-33)32(41)30(39)24-8-3-10-26(35)19-24/h2-4,6-11,18-20,30,39H,5,12-17,21H2,1H3,(H,36,37,40)
InChIKeyYEIFRPZNGJQDIB-UHFFFAOYSA-N
XLogP5.20
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.12
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-[3-(2-methoxyethoxy)phenyl]phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-[3-(2-methoxyethoxy)phenyl]phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The IUPAC name of 6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-[3-(2-methoxyethoxy)phenyl]phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 175367309) is 6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-[3-(2-methoxyethoxy)phenyl]phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.
What is the SMILES notation for 6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-[3-(2-methoxyethoxy)phenyl]phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The canonical SMILES for 6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-[3-(2-methoxyethoxy)phenyl]phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is COCCOc1cccc(-c2cccc(C3(c4nc5c(c(=O)[nH]4)CN(C(=O)C(O)c4cccc(Cl)c4)CCC5)CC3)c2)c1.
What is the InChIKey of 6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-[3-(2-methoxyethoxy)phenyl]phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
The InChIKey is YEIFRPZNGJQDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN3O5/c1-42-16-17-43-27-11-4-7-23(20-27)22-6-2-9-25(18-22)34(13-14-34)33-36-29-12-5-15-38(21-28(29)31(40)37-33)32(41)30(39)24-8-3-10-26(35)19-24/h2-4,6-11,18-20,30,39H,5,12-17,21H2,1H3,(H,36,37,40).
What are the key properties of 6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-[3-(2-methoxyethoxy)phenyl]phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?
6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-[3-(2-methoxyethoxy)phenyl]phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 600.12 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-[3-(2-methoxyethoxy)phenyl]phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 175367309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).