[(3S)-20-(2,2-difluoro-2-phenylethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone

C34H34F2N2O2 — CID 90392404

IUPAC[(3S)-20-(2,2-difluoro-2-phenylethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H]2CC34CCC1C2C31CCN(CC(F)(F)c2ccccc2)C4Cc2ccc(O)cc21
InChIInChI=1S/C34H34F2N2O2/c35-34(36,25-9-5-2-6-10-25)21-37-16-15-33-27-18-26(39)12-11-23(27)17-29(37)32(33)14-13-28-30(33)24(19-32)20-38(28)31(40)22-7-3-1-4-8-22/h1-12,18,24,28-30,39H,13-17,19-21H2/t24-,28?,29?,30?,32?,33?/m1/s1
InChIKeyFJIGSEXRWCJLHR-NKPGBMKASA-N
MW540.65 g/mol
LogP5.99
Rot. Bonds4

About [(3S)-20-(2,2-difluoro-2-phenylethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone

[(3S)-20-(2,2-difluoro-2-phenylethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone (PubChem CID 90392404) has the molecular formula C34H34F2N2O2 and a molecular weight of 540.65 g/mol. Its IUPAC name is [(3S)-20-(2,2-difluoro-2-phenylethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-20-(2,2-difluoro-2-phenylethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
PubChem CID90392404
Molecular FormulaC34H34F2N2O2
Molecular Weight540.65 g/mol
Exact Mass540.26
IUPAC Name[(3S)-20-(2,2-difluoro-2-phenylethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H]2CC34CCC1C2C31CCN(CC(F)(F)c2ccccc2)C4Cc2ccc(O)cc21
InChIInChI=1S/C34H34F2N2O2/c35-34(36,25-9-5-2-6-10-25)21-37-16-15-33-27-18-26(39)12-11-23(27)17-29(37)32(33)14-13-28-30(33)24(19-32)20-38(28)31(40)22-7-3-1-4-8-22/h1-12,18,24,28-30,39H,13-17,19-21H2/t24-,28?,29?,30?,32?,33?/m1/s1
InChIKeyFJIGSEXRWCJLHR-NKPGBMKASA-N
XLogP5.99
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-20-(2,2-difluoro-2-phenylethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The IUPAC name of [(3S)-20-(2,2-difluoro-2-phenylethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone (CID 90392404) is [(3S)-20-(2,2-difluoro-2-phenylethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-20-(2,2-difluoro-2-phenylethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The canonical SMILES for [(3S)-20-(2,2-difluoro-2-phenylethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone is O=C(c1ccccc1)N1C[C@H]2CC34CCC1C2C31CCN(CC(F)(F)c2ccccc2)C4Cc2ccc(O)cc21.
What is the InChIKey of [(3S)-20-(2,2-difluoro-2-phenylethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The InChIKey is FJIGSEXRWCJLHR-NKPGBMKASA-N. The full InChI is InChI=1S/C34H34F2N2O2/c35-34(36,25-9-5-2-6-10-25)21-37-16-15-33-27-18-26(39)12-11-23(27)17-29(37)32(33)14-13-28-30(33)24(19-32)20-38(28)31(40)22-7-3-1-4-8-22/h1-12,18,24,28-30,39H,13-17,19-21H2/t24-,28?,29?,30?,32?,33?/m1/s1.
What are the key properties of [(3S)-20-(2,2-difluoro-2-phenylethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
[(3S)-20-(2,2-difluoro-2-phenylethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone has a molecular weight of 540.65 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-20-(2,2-difluoro-2-phenylethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone is sourced from PubChem (CID 90392404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).