11-fluoro-10-(3-imidazol-1-ylpropylamino)-4-phenyl-15-(4-phenylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one

C38H33FN6O3 — CID 58743918

IUPAC11-fluoro-10-(3-imidazol-1-ylpropylamino)-4-phenyl-15-(4-phenylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one
SMILESO=C(c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1ccc(-c3ccccc3)cc1-2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C38H33FN6O3/c39-31-23-29-35-37(34(31)41-14-7-16-42-17-15-40-25-42)48-33-13-12-27(26-8-3-1-4-9-26)22-32(33)45(35)24-30(36(29)46)38(47)44-20-18-43(19-21-44)28-10-5-2-6-11-28/h1-6,8-13,15,17,22-25,41H,7,14,16,18-21H2
InChIKeyBNYMVPMPSSQBMR-UHFFFAOYSA-N
MW640.72 g/mol
LogP6.56
Rot. Bonds8

About 11-fluoro-10-(3-imidazol-1-ylpropylamino)-4-phenyl-15-(4-phenylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one

11-fluoro-10-(3-imidazol-1-ylpropylamino)-4-phenyl-15-(4-phenylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one (PubChem CID 58743918) has the molecular formula C38H33FN6O3 and a molecular weight of 640.72 g/mol. Its IUPAC name is 11-fluoro-10-(3-imidazol-1-ylpropylamino)-4-phenyl-15-(4-phenylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one.

Molecular Properties

Compound Name11-fluoro-10-(3-imidazol-1-ylpropylamino)-4-phenyl-15-(4-phenylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one
PubChem CID58743918
Molecular FormulaC38H33FN6O3
Molecular Weight640.72 g/mol
Exact Mass640.26
IUPAC Name11-fluoro-10-(3-imidazol-1-ylpropylamino)-4-phenyl-15-(4-phenylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one
SMILESO=C(c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1ccc(-c3ccccc3)cc1-2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C38H33FN6O3/c39-31-23-29-35-37(34(31)41-14-7-16-42-17-15-40-25-42)48-33-13-12-27(26-8-3-1-4-9-26)22-32(33)45(35)24-30(36(29)46)38(47)44-20-18-43(19-21-44)28-10-5-2-6-11-28/h1-6,8-13,15,17,22-25,41H,7,14,16,18-21H2
InChIKeyBNYMVPMPSSQBMR-UHFFFAOYSA-N
XLogP6.56
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.72
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11-fluoro-10-(3-imidazol-1-ylpropylamino)-4-phenyl-15-(4-phenylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-10-(3-imidazol-1-ylpropylamino)-4-phenyl-15-(4-phenylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one?
The IUPAC name of 11-fluoro-10-(3-imidazol-1-ylpropylamino)-4-phenyl-15-(4-phenylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one (CID 58743918) is 11-fluoro-10-(3-imidazol-1-ylpropylamino)-4-phenyl-15-(4-phenylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one.
What is the SMILES notation for 11-fluoro-10-(3-imidazol-1-ylpropylamino)-4-phenyl-15-(4-phenylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one?
The canonical SMILES for 11-fluoro-10-(3-imidazol-1-ylpropylamino)-4-phenyl-15-(4-phenylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one is O=C(c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1ccc(-c3ccccc3)cc1-2)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 11-fluoro-10-(3-imidazol-1-ylpropylamino)-4-phenyl-15-(4-phenylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one?
The InChIKey is BNYMVPMPSSQBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33FN6O3/c39-31-23-29-35-37(34(31)41-14-7-16-42-17-15-40-25-42)48-33-13-12-27(26-8-3-1-4-9-26)22-32(33)45(35)24-30(36(29)46)38(47)44-20-18-43(19-21-44)28-10-5-2-6-11-28/h1-6,8-13,15,17,22-25,41H,7,14,16,18-21H2.
What are the key properties of 11-fluoro-10-(3-imidazol-1-ylpropylamino)-4-phenyl-15-(4-phenylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one?
11-fluoro-10-(3-imidazol-1-ylpropylamino)-4-phenyl-15-(4-phenylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one has a molecular weight of 640.72 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-10-(3-imidazol-1-ylpropylamino)-4-phenyl-15-(4-phenylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one is sourced from PubChem (CID 58743918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).