(5S,8R)-8-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one

C19H25ClN4O2 — CID 71759955

IUPAC(5S,8R)-8-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one
SMILESCC(C)[C@H]1COCn2nncc2CC[C@H](Cc2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C19H25ClN4O2/c1-13(2)18-11-26-12-24-17(10-21-23-24)8-5-15(19(25)22-18)9-14-3-6-16(20)7-4-14/h3-4,6-7,10,13,15,18H,5,8-9,11-12H2,1-2H3,(H,22,25)/t15-,18-/m1/s1
InChIKeyOPPXWTKBHLLPNM-CRAIPNDOSA-N
MW376.89 g/mol
LogP2.85
Rot. Bonds3

About (5S,8R)-8-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one

(5S,8R)-8-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one (PubChem CID 71759955) has the molecular formula C19H25ClN4O2 and a molecular weight of 376.89 g/mol. Its IUPAC name is (5S,8R)-8-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one.

Molecular Properties

Compound Name(5S,8R)-8-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one
PubChem CID71759955
Molecular FormulaC19H25ClN4O2
Molecular Weight376.89 g/mol
Exact Mass376.17
IUPAC Name(5S,8R)-8-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one
SMILESCC(C)[C@H]1COCn2nncc2CC[C@H](Cc2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C19H25ClN4O2/c1-13(2)18-11-26-12-24-17(10-21-23-24)8-5-15(19(25)22-18)9-14-3-6-16(20)7-4-14/h3-4,6-7,10,13,15,18H,5,8-9,11-12H2,1-2H3,(H,22,25)/t15-,18-/m1/s1
InChIKeyOPPXWTKBHLLPNM-CRAIPNDOSA-N
XLogP2.85
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S,8R)-8-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one?
The IUPAC name of (5S,8R)-8-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one (CID 71759955) is (5S,8R)-8-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one.
What is the SMILES notation for (5S,8R)-8-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one?
The canonical SMILES for (5S,8R)-8-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one is CC(C)[C@H]1COCn2nncc2CC[C@H](Cc2ccc(Cl)cc2)C(=O)N1.
What is the InChIKey of (5S,8R)-8-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one?
The InChIKey is OPPXWTKBHLLPNM-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H25ClN4O2/c1-13(2)18-11-26-12-24-17(10-21-23-24)8-5-15(19(25)22-18)9-14-3-6-16(20)7-4-14/h3-4,6-7,10,13,15,18H,5,8-9,11-12H2,1-2H3,(H,22,25)/t15-,18-/m1/s1.
What are the key properties of (5S,8R)-8-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one?
(5S,8R)-8-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one has a molecular weight of 376.89 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-8-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one is sourced from PubChem (CID 71759955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).