10-[4-(dimethylamino)anilino]-12-[4-(4-fluorophenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C32H28FN5O2 — CID 3640329

IUPAC10-[4-(dimethylamino)anilino]-12-[4-(4-fluorophenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCN(C)c1ccc(Nc2cc(N3CCN(c4ccc(F)cc4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C32H28FN5O2/c1-36(2)22-13-9-21(10-14-22)34-26-19-27(38-17-15-37(16-18-38)23-11-7-20(33)8-12-23)30-29-28(26)31(39)24-5-3-4-6-25(24)32(29)40-35-30/h3-14,19,34H,15-18H2,1-2H3
InChIKeyHOUMHAYUCWTOPX-UHFFFAOYSA-N
MW533.61 g/mol
LogP6.31
Rot. Bonds5

About 10-[4-(dimethylamino)anilino]-12-[4-(4-fluorophenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

10-[4-(dimethylamino)anilino]-12-[4-(4-fluorophenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (PubChem CID 3640329) has the molecular formula C32H28FN5O2 and a molecular weight of 533.61 g/mol. Its IUPAC name is 10-[4-(dimethylamino)anilino]-12-[4-(4-fluorophenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

Molecular Properties

Compound Name10-[4-(dimethylamino)anilino]-12-[4-(4-fluorophenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID3640329
Molecular FormulaC32H28FN5O2
Molecular Weight533.61 g/mol
Exact Mass533.22
IUPAC Name10-[4-(dimethylamino)anilino]-12-[4-(4-fluorophenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCN(C)c1ccc(Nc2cc(N3CCN(c4ccc(F)cc4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C32H28FN5O2/c1-36(2)22-13-9-21(10-14-22)34-26-19-27(38-17-15-37(16-18-38)23-11-7-20(33)8-12-23)30-29-28(26)31(39)24-5-3-4-6-25(24)32(29)40-35-30/h3-14,19,34H,15-18H2,1-2H3
InChIKeyHOUMHAYUCWTOPX-UHFFFAOYSA-N
XLogP6.31
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(dimethylamino)anilino]-12-[4-(4-fluorophenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The IUPAC name of 10-[4-(dimethylamino)anilino]-12-[4-(4-fluorophenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 3640329) is 10-[4-(dimethylamino)anilino]-12-[4-(4-fluorophenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.
What is the SMILES notation for 10-[4-(dimethylamino)anilino]-12-[4-(4-fluorophenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The canonical SMILES for 10-[4-(dimethylamino)anilino]-12-[4-(4-fluorophenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is CN(C)c1ccc(Nc2cc(N3CCN(c4ccc(F)cc4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1.
What is the InChIKey of 10-[4-(dimethylamino)anilino]-12-[4-(4-fluorophenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The InChIKey is HOUMHAYUCWTOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O2/c1-36(2)22-13-9-21(10-14-22)34-26-19-27(38-17-15-37(16-18-38)23-11-7-20(33)8-12-23)30-29-28(26)31(39)24-5-3-4-6-25(24)32(29)40-35-30/h3-14,19,34H,15-18H2,1-2H3.
What are the key properties of 10-[4-(dimethylamino)anilino]-12-[4-(4-fluorophenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
10-[4-(dimethylamino)anilino]-12-[4-(4-fluorophenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one has a molecular weight of 533.61 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(dimethylamino)anilino]-12-[4-(4-fluorophenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is sourced from PubChem (CID 3640329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).