azepan-1-yl-[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone

C27H32N2O — CID 126176013

IUPACazepan-1-yl-[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone
SMILESO=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2)N1CCCCCC1
InChIInChI=1S/C27H32N2O/c30-27(29-14-6-1-2-7-15-29)21-12-13-23-22(17-21)24-19-10-11-20(16-19)25(24)26(28-23)18-8-4-3-5-9-18/h3-5,8-9,12-13,17,19-20,24-26,28H,1-2,6-7,10-11,14-16H2/t19-,20-,24-,25-,26+/m0/s1
InChIKeyYXZSLCXYFHAABE-WQLLKYAWSA-N
MW400.57 g/mol
LogP6.00
Rot. Bonds2

About azepan-1-yl-[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone

azepan-1-yl-[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone (PubChem CID 126176013) has the molecular formula C27H32N2O and a molecular weight of 400.57 g/mol. Its IUPAC name is azepan-1-yl-[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone
PubChem CID126176013
Molecular FormulaC27H32N2O
Molecular Weight400.57 g/mol
Exact Mass400.25
IUPAC Nameazepan-1-yl-[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone
SMILESO=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2)N1CCCCCC1
InChIInChI=1S/C27H32N2O/c30-27(29-14-6-1-2-7-15-29)21-12-13-23-22(17-21)24-19-10-11-20(16-19)25(24)26(28-23)18-8-4-3-5-9-18/h3-5,8-9,12-13,17,19-20,24-26,28H,1-2,6-7,10-11,14-16H2/t19-,20-,24-,25-,26+/m0/s1
InChIKeyYXZSLCXYFHAABE-WQLLKYAWSA-N
XLogP6.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze azepan-1-yl-[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone?
The IUPAC name of azepan-1-yl-[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone (CID 126176013) is azepan-1-yl-[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone is O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone?
The InChIKey is YXZSLCXYFHAABE-WQLLKYAWSA-N. The full InChI is InChI=1S/C27H32N2O/c30-27(29-14-6-1-2-7-15-29)21-12-13-23-22(17-21)24-19-10-11-20(16-19)25(24)26(28-23)18-8-4-3-5-9-18/h3-5,8-9,12-13,17,19-20,24-26,28H,1-2,6-7,10-11,14-16H2/t19-,20-,24-,25-,26+/m0/s1.
What are the key properties of azepan-1-yl-[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone?
azepan-1-yl-[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone has a molecular weight of 400.57 g/mol, XLogP of 6.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone is sourced from PubChem (CID 126176013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).