(2S)-3-phenyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-(tetrazol-1-yl)propanamide

C21H23N5O — CID 99795770

IUPAC(2S)-3-phenyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-(tetrazol-1-yl)propanamide
SMILESO=C(N[C@@H]1CCCCc2ccccc21)[C@H](Cc1ccccc1)n1cnnn1
InChIInChI=1S/C21H23N5O/c27-21(23-19-13-7-5-11-17-10-4-6-12-18(17)19)20(26-15-22-24-25-26)14-16-8-2-1-3-9-16/h1-4,6,8-10,12,15,19-20H,5,7,11,13-14H2,(H,23,27)/t19-,20+/m1/s1
InChIKeyLYCKBUQFJAOMMC-UXHICEINSA-N
MW361.45 g/mol
LogP3.04
Rot. Bonds5

About (2S)-3-phenyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-(tetrazol-1-yl)propanamide

(2S)-3-phenyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-(tetrazol-1-yl)propanamide (PubChem CID 99795770) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is (2S)-3-phenyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-(tetrazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-phenyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-(tetrazol-1-yl)propanamide
PubChem CID99795770
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name(2S)-3-phenyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-(tetrazol-1-yl)propanamide
SMILESO=C(N[C@@H]1CCCCc2ccccc21)[C@H](Cc1ccccc1)n1cnnn1
InChIInChI=1S/C21H23N5O/c27-21(23-19-13-7-5-11-17-10-4-6-12-18(17)19)20(26-15-22-24-25-26)14-16-8-2-1-3-9-16/h1-4,6,8-10,12,15,19-20H,5,7,11,13-14H2,(H,23,27)/t19-,20+/m1/s1
InChIKeyLYCKBUQFJAOMMC-UXHICEINSA-N
XLogP3.04
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-(tetrazol-1-yl)propanamide?
The IUPAC name of (2S)-3-phenyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-(tetrazol-1-yl)propanamide (CID 99795770) is (2S)-3-phenyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-(tetrazol-1-yl)propanamide.
What is the SMILES notation for (2S)-3-phenyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-(tetrazol-1-yl)propanamide?
The canonical SMILES for (2S)-3-phenyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-(tetrazol-1-yl)propanamide is O=C(N[C@@H]1CCCCc2ccccc21)[C@H](Cc1ccccc1)n1cnnn1.
What is the InChIKey of (2S)-3-phenyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-(tetrazol-1-yl)propanamide?
The InChIKey is LYCKBUQFJAOMMC-UXHICEINSA-N. The full InChI is InChI=1S/C21H23N5O/c27-21(23-19-13-7-5-11-17-10-4-6-12-18(17)19)20(26-15-22-24-25-26)14-16-8-2-1-3-9-16/h1-4,6,8-10,12,15,19-20H,5,7,11,13-14H2,(H,23,27)/t19-,20+/m1/s1.
What are the key properties of (2S)-3-phenyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-(tetrazol-1-yl)propanamide?
(2S)-3-phenyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-(tetrazol-1-yl)propanamide has a molecular weight of 361.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2-(tetrazol-1-yl)propanamide is sourced from PubChem (CID 99795770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).