3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide

C27H27F2N3O2 — CID 90801781

IUPAC3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide
SMILESO=C(N[C@@H](CO)c1ccccc1)c1nn(-c2ccc(F)cc2F)c2c1C1CC3CC(C1)CC2C3
InChIInChI=1S/C27H27F2N3O2/c28-20-6-7-23(21(29)13-20)32-26-19-11-15-8-16(12-19)10-18(9-15)24(26)25(31-32)27(34)30-22(14-33)17-4-2-1-3-5-17/h1-7,13,15-16,18-19,22,33H,8-12,14H2,(H,30,34)/t15?,16?,18?,19?,22-/m0/s1
InChIKeyNPAZNUNDYXFOMS-HCQQONSKSA-N
MW463.53 g/mol
LogP5.00
Rot. Bonds5

About 3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide

3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide (PubChem CID 90801781) has the molecular formula C27H27F2N3O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide
PubChem CID90801781
Molecular FormulaC27H27F2N3O2
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide
SMILESO=C(N[C@@H](CO)c1ccccc1)c1nn(-c2ccc(F)cc2F)c2c1C1CC3CC(C1)CC2C3
InChIInChI=1S/C27H27F2N3O2/c28-20-6-7-23(21(29)13-20)32-26-19-11-15-8-16(12-19)10-18(9-15)24(26)25(31-32)27(34)30-22(14-33)17-4-2-1-3-5-17/h1-7,13,15-16,18-19,22,33H,8-12,14H2,(H,30,34)/t15?,16?,18?,19?,22-/m0/s1
InChIKeyNPAZNUNDYXFOMS-HCQQONSKSA-N
XLogP5.00
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide with MolForge

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Related Compounds

3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029789
(1S,7S)-3-(2,4-difluorophenyl)-N-(1-phenylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 15604395
(2S,4S)-9-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-pyridin-4-ylethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123593935
3-(2,4-difluorophenyl)-N-(3-hydroxy-1-adamantyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide
CID 91540803
N'-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carbohydrazide
CID 90972958
(1S)-3-(2,4-difluorophenyl)-N-(2-phenylpropan-2-yl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 91474500
(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
CID 69246902
(1S,7S)-3-(2,4-difluorophenyl)-N'-(2-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide
CID 15604280
3-(2,4-difluorophenyl)-N-(2-methylbutan-2-yl)-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxamide
CID 67030182
N-(cyclohexylmethyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67030183
1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 59457438
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-hydroxy-2-phenylethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123227196

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide?
The IUPAC name of 3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide (CID 90801781) is 3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide?
The canonical SMILES for 3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide is O=C(N[C@@H](CO)c1ccccc1)c1nn(-c2ccc(F)cc2F)c2c1C1CC3CC(C1)CC2C3.
What is the InChIKey of 3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide?
The InChIKey is NPAZNUNDYXFOMS-HCQQONSKSA-N. The full InChI is InChI=1S/C27H27F2N3O2/c28-20-6-7-23(21(29)13-20)32-26-19-11-15-8-16(12-19)10-18(9-15)24(26)25(31-32)27(34)30-22(14-33)17-4-2-1-3-5-17/h1-7,13,15-16,18-19,22,33H,8-12,14H2,(H,30,34)/t15?,16?,18?,19?,22-/m0/s1.
What are the key properties of 3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide?
3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 90801781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).