[(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]-(2-fluorophenyl)methanone

C30H33FN2O2 — CID 89435299

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]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIInChI=1S/C30H33FN2O2/c31-24-4-2-1-3-22(24)28(35)33-17-20-15-29-10-9-25(33)27(20)30(29)11-12-32(16-18-5-6-18)26(29)13-19-7-8-21(34)14-23(19)30/h1-4,7-8,14,18,20,25-27,34H,5-6,9-13,15-17H2/t20-,25?,26?,27?,29?,30?/m1/s1
InChIKeyIZOBFFQXOHIHGQ-RFHLAZKZSA-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]-(2-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]-(2-fluorophenyl)methanone (PubChem CID 89435299) 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]-(2-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]-(2-fluorophenyl)methanone
PubChem CID89435299
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]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIInChI=1S/C30H33FN2O2/c31-24-4-2-1-3-22(24)28(35)33-17-20-15-29-10-9-25(33)27(20)30(29)11-12-32(16-18-5-6-18)26(29)13-19-7-8-21(34)14-23(19)30/h1-4,7-8,14,18,20,25-27,34H,5-6,9-13,15-17H2/t20-,25?,26?,27?,29?,30?/m1/s1
InChIKeyIZOBFFQXOHIHGQ-RFHLAZKZSA-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]-(2-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]-(2-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]-(2-fluorophenyl)methanone (CID 89435299) 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]-(2-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]-(2-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]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)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]-(2-fluorophenyl)methanone?
The InChIKey is IZOBFFQXOHIHGQ-RFHLAZKZSA-N. The full InChI is InChI=1S/C30H33FN2O2/c31-24-4-2-1-3-22(24)28(35)33-17-20-15-29-10-9-25(33)27(20)30(29)11-12-32(16-18-5-6-18)26(29)13-19-7-8-21(34)14-23(19)30/h1-4,7-8,14,18,20,25-27,34H,5-6,9-13,15-17H2/t20-,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]-(2-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]-(2-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]-(2-fluorophenyl)methanone is sourced from PubChem (CID 89435299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).