8-[1-[1-[(3-aminophenyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one

C27H32FN7O2S — CID 44816691

IUPAC8-[1-[1-[(3-aminophenyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one
SMILESCc1nnc2n1-c1sccc1C(=O)N(C1CCN(C(=O)C3(F)CCN(Cc4cccc(N)c4)CC3)CC1)C2
InChIInChI=1S/C27H32FN7O2S/c1-18-30-31-23-17-34(24(36)22-7-14-38-25(22)35(18)23)21-5-10-33(11-6-21)26(37)27(28)8-12-32(13-9-27)16-19-3-2-4-20(29)15-19/h2-4,7,14-15,21H,5-6,8-13,16-17,29H2,1H3
InChIKeyWCAZLMSWHVXVJZ-UHFFFAOYSA-N
MW537.67 g/mol
LogP3.17
Rot. Bonds4

About 8-[1-[1-[(3-aminophenyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one

8-[1-[1-[(3-aminophenyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one (PubChem CID 44816691) has the molecular formula C27H32FN7O2S and a molecular weight of 537.67 g/mol. Its IUPAC name is 8-[1-[1-[(3-aminophenyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one.

Molecular Properties

Compound Name8-[1-[1-[(3-aminophenyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one
PubChem CID44816691
Molecular FormulaC27H32FN7O2S
Molecular Weight537.67 g/mol
Exact Mass537.23
IUPAC Name8-[1-[1-[(3-aminophenyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one
SMILESCc1nnc2n1-c1sccc1C(=O)N(C1CCN(C(=O)C3(F)CCN(Cc4cccc(N)c4)CC3)CC1)C2
InChIInChI=1S/C27H32FN7O2S/c1-18-30-31-23-17-34(24(36)22-7-14-38-25(22)35(18)23)21-5-10-33(11-6-21)26(37)27(28)8-12-32(13-9-27)16-19-3-2-4-20(29)15-19/h2-4,7,14-15,21H,5-6,8-13,16-17,29H2,1H3
InChIKeyWCAZLMSWHVXVJZ-UHFFFAOYSA-N
XLogP3.17
TPSA100.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[1-[(3-aminophenyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one?
The IUPAC name of 8-[1-[1-[(3-aminophenyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one (CID 44816691) is 8-[1-[1-[(3-aminophenyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one.
What is the SMILES notation for 8-[1-[1-[(3-aminophenyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one?
The canonical SMILES for 8-[1-[1-[(3-aminophenyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one is Cc1nnc2n1-c1sccc1C(=O)N(C1CCN(C(=O)C3(F)CCN(Cc4cccc(N)c4)CC3)CC1)C2.
What is the InChIKey of 8-[1-[1-[(3-aminophenyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one?
The InChIKey is WCAZLMSWHVXVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O2S/c1-18-30-31-23-17-34(24(36)22-7-14-38-25(22)35(18)23)21-5-10-33(11-6-21)26(37)27(28)8-12-32(13-9-27)16-19-3-2-4-20(29)15-19/h2-4,7,14-15,21H,5-6,8-13,16-17,29H2,1H3.
What are the key properties of 8-[1-[1-[(3-aminophenyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one?
8-[1-[1-[(3-aminophenyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one has a molecular weight of 537.67 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[1-[(3-aminophenyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one is sourced from PubChem (CID 44816691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).