[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(3-fluorophenyl)methanone

C30H33FN2O2 — CID 89435300

IUPAC[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIInChI=1S/C30H33FN2O2/c31-22-3-1-2-20(12-22)28(35)33-17-21-15-29-9-8-25(33)27(21)30(29)10-11-32(16-18-4-5-18)26(29)13-19-6-7-23(34)14-24(19)30/h1-3,6-7,12,14,18,21,25-27,34H,4-5,8-11,13,15-17H2/t21-,25?,26?,27?,29?,30?/m1/s1
InChIKeyDPVPIJUHVSYVIP-MPZSKYPWSA-N
MW472.60 g/mol
LogP4.75
Rot. Bonds3

About [(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(3-fluorophenyl)methanone

[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(3-fluorophenyl)methanone (PubChem CID 89435300) has the molecular formula C30H33FN2O2 and a molecular weight of 472.60 g/mol. Its IUPAC name is [(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(3-fluorophenyl)methanone
PubChem CID89435300
Molecular FormulaC30H33FN2O2
Molecular Weight472.60 g/mol
Exact Mass472.25
IUPAC Name[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIInChI=1S/C30H33FN2O2/c31-22-3-1-2-20(12-22)28(35)33-17-21-15-29-9-8-25(33)27(21)30(29)10-11-32(16-18-4-5-18)26(29)13-19-6-7-23(34)14-24(19)30/h1-3,6-7,12,14,18,21,25-27,34H,4-5,8-11,13,15-17H2/t21-,25?,26?,27?,29?,30?/m1/s1
InChIKeyDPVPIJUHVSYVIP-MPZSKYPWSA-N
XLogP4.75
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(3-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(3-fluorophenyl)methanone (CID 89435300) is [(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21.
What is the InChIKey of [(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(3-fluorophenyl)methanone?
The InChIKey is DPVPIJUHVSYVIP-MPZSKYPWSA-N. The full InChI is InChI=1S/C30H33FN2O2/c31-22-3-1-2-20(12-22)28(35)33-17-21-15-29-9-8-25(33)27(21)30(29)10-11-32(16-18-4-5-18)26(29)13-19-6-7-23(34)14-24(19)30/h1-3,6-7,12,14,18,21,25-27,34H,4-5,8-11,13,15-17H2/t21-,25?,26?,27?,29?,30?/m1/s1.
What are the key properties of [(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(3-fluorophenyl)methanone?
[(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(3-fluorophenyl)methanone has a molecular weight of 472.60 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 89435300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).