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

C33H31FN6O3 — CID 58743945

IUPAC11-fluoro-10-(3-imidazol-1-ylpropylamino)-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one
SMILESCN1CCN(C(=O)c2cn3c4c(c(NCCCn5ccnc5)c(F)cc4c2=O)Oc2ccc(-c4ccccc4)cc2-3)CC1
InChIInChI=1S/C33H31FN6O3/c1-37-14-16-39(17-15-37)33(42)25-20-40-27-18-23(22-6-3-2-4-7-22)8-9-28(27)43-32-29(26(34)19-24(30(32)40)31(25)41)36-10-5-12-38-13-11-35-21-38/h2-4,6-9,11,13,18-21,36H,5,10,12,14-17H2,1H3
InChIKeyDSEQAMYHQZEYIS-UHFFFAOYSA-N
MW578.65 g/mol
LogP4.99
Rot. Bonds7

About 11-fluoro-10-(3-imidazol-1-ylpropylamino)-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-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)-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-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 58743945) has the molecular formula C33H31FN6O3 and a molecular weight of 578.65 g/mol. Its IUPAC name is 11-fluoro-10-(3-imidazol-1-ylpropylamino)-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-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)-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-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 CID58743945
Molecular FormulaC33H31FN6O3
Molecular Weight578.65 g/mol
Exact Mass578.24
IUPAC Name11-fluoro-10-(3-imidazol-1-ylpropylamino)-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaen-14-one
SMILESCN1CCN(C(=O)c2cn3c4c(c(NCCCn5ccnc5)c(F)cc4c2=O)Oc2ccc(-c4ccccc4)cc2-3)CC1
InChIInChI=1S/C33H31FN6O3/c1-37-14-16-39(17-15-37)33(42)25-20-40-27-18-23(22-6-3-2-4-7-22)8-9-28(27)43-32-29(26(34)19-24(30(32)40)31(25)41)36-10-5-12-38-13-11-35-21-38/h2-4,6-9,11,13,18-21,36H,5,10,12,14-17H2,1H3
InChIKeyDSEQAMYHQZEYIS-UHFFFAOYSA-N
XLogP4.99
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.65
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-10-(3-imidazol-1-ylpropylamino)-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-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)-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-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 58743945) is 11-fluoro-10-(3-imidazol-1-ylpropylamino)-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-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)-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-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)-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-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 CN1CCN(C(=O)c2cn3c4c(c(NCCCn5ccnc5)c(F)cc4c2=O)Oc2ccc(-c4ccccc4)cc2-3)CC1.
What is the InChIKey of 11-fluoro-10-(3-imidazol-1-ylpropylamino)-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-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 DSEQAMYHQZEYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O3/c1-37-14-16-39(17-15-37)33(42)25-20-40-27-18-23(22-6-3-2-4-7-22)8-9-28(27)43-32-29(26(34)19-24(30(32)40)31(25)41)36-10-5-12-38-13-11-35-21-38/h2-4,6-9,11,13,18-21,36H,5,10,12,14-17H2,1H3.
What are the key properties of 11-fluoro-10-(3-imidazol-1-ylpropylamino)-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-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)-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-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 578.65 g/mol, XLogP of 4.99, 7 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)-15-(4-methylpiperazine-1-carbonyl)-4-phenyl-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 58743945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).