hex-5-enyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C28H34BrClN2O6 — CID 23753081

IUPAChex-5-enyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2ccccc2Cl)N(CCCO)C(=O)[C@H]13
InChIInChI=1S/C28H34BrClN2O6/c1-3-5-6-9-16-37-27(36)21-22-25(34)32(14-10-15-33)24(28(22)17-18(29)23(21)38-28)26(35)31(13-4-2)20-12-8-7-11-19(20)30/h3-4,7-8,11-12,18,21-24,33H,1-2,5-6,9-10,13-17H2/t18?,21-,22+,23-,24?,28?/m1/s1
InChIKeySSHLFWXZQXLZIU-QGQBNVAFSA-N
MW609.95 g/mol
LogP3.89
Rot. Bonds13

About hex-5-enyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23753081) has the molecular formula C28H34BrClN2O6 and a molecular weight of 609.95 g/mol. Its IUPAC name is hex-5-enyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namehex-5-enyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23753081
Molecular FormulaC28H34BrClN2O6
Molecular Weight609.95 g/mol
Exact Mass608.13
IUPAC Namehex-5-enyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2ccccc2Cl)N(CCCO)C(=O)[C@H]13
InChIInChI=1S/C28H34BrClN2O6/c1-3-5-6-9-16-37-27(36)21-22-25(34)32(14-10-15-33)24(28(22)17-18(29)23(21)38-28)26(35)31(13-4-2)20-12-8-7-11-19(20)30/h3-4,7-8,11-12,18,21-24,33H,1-2,5-6,9-10,13-17H2/t18?,21-,22+,23-,24?,28?/m1/s1
InChIKeySSHLFWXZQXLZIU-QGQBNVAFSA-N
XLogP3.89
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.95
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

hex-5-enyl (5R,6R,7S)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895982
hex-5-enyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23782108
(1R,2R,5S,6S,7R)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23785806
hex-5-enyl (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23753065
(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981913
(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870088
(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813323
(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926485
but-3-enyl (5R,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23924075
[(2R)-2-[[(1S,2S,5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
CID 23756945
but-3-enyl (5R,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839878
pent-4-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23728364

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of hex-5-enyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23753081) is hex-5-enyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for hex-5-enyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for hex-5-enyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2ccccc2Cl)N(CCCO)C(=O)[C@H]13.
What is the InChIKey of hex-5-enyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is SSHLFWXZQXLZIU-QGQBNVAFSA-N. The full InChI is InChI=1S/C28H34BrClN2O6/c1-3-5-6-9-16-37-27(36)21-22-25(34)32(14-10-15-33)24(28(22)17-18(29)23(21)38-28)26(35)31(13-4-2)20-12-8-7-11-19(20)30/h3-4,7-8,11-12,18,21-24,33H,1-2,5-6,9-10,13-17H2/t18?,21-,22+,23-,24?,28?/m1/s1.
What are the key properties of hex-5-enyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
hex-5-enyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 609.95 g/mol, XLogP of 3.89, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23753081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).