(1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C22H19BrN2O4 — CID 22525475

IUPAC(1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)c1cccc(NC(=O)[C@H]2[C@H]3C[C@@H]4[C@@H]2C(=O)O[C@H]4C3)c1
InChIInChI=1S/C22H19BrN2O4/c23-13-4-6-14(7-5-13)24-20(26)11-2-1-3-15(8-11)25-21(27)18-12-9-16-17(10-12)29-22(28)19(16)18/h1-8,12,16-19H,9-10H2,(H,24,26)(H,25,27)/t12-,16-,17-,18-,19-/m0/s1
InChIKeyMZXNDSNXHPTWHJ-AFHVGVEQSA-N
MW455.31 g/mol
LogP3.84
Rot. Bonds4

About (1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 22525475) has the molecular formula C22H19BrN2O4 and a molecular weight of 455.31 g/mol. Its IUPAC name is (1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID22525475
Molecular FormulaC22H19BrN2O4
Molecular Weight455.31 g/mol
Exact Mass454.05
IUPAC Name(1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)c1cccc(NC(=O)[C@H]2[C@H]3C[C@@H]4[C@@H]2C(=O)O[C@H]4C3)c1
InChIInChI=1S/C22H19BrN2O4/c23-13-4-6-14(7-5-13)24-20(26)11-2-1-3-15(8-11)25-21(27)18-12-9-16-17(10-12)29-22(28)19(16)18/h1-8,12,16-19H,9-10H2,(H,24,26)(H,25,27)/t12-,16-,17-,18-,19-/m0/s1
InChIKeyMZXNDSNXHPTWHJ-AFHVGVEQSA-N
XLogP3.84
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,3R,6R,7R,9R)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124756883
(1R,3S,6R,7R,9R)-N-[4-[(3-methoxyphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7268947
(1R,3S,6R,7S,9S)-N-[4-(4-bromophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 99726041
(1R,3R,6S,7S,9S)-N-[4-[(4-chlorophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 21174762
(1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11894679
(1S,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98072531
N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2980868
(1S,3R,6S,7R,9S)-N-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98188355
(1R,3R,6S,7R,9S)-N-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 40975840
(1R,3R,6R,7R,9S)-N-[3-[methyl-(3-methylphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 46262594
(1R,3R,6S,7R,9R)-5-oxo-N-[3-(trifluoromethyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11881769
(1S,3S,6S,7R,9S)-N-(4-iodophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22525375

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 22525475) is (1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is O=C(Nc1ccc(Br)cc1)c1cccc(NC(=O)[C@H]2[C@H]3C[C@@H]4[C@@H]2C(=O)O[C@H]4C3)c1.
What is the InChIKey of (1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is MZXNDSNXHPTWHJ-AFHVGVEQSA-N. The full InChI is InChI=1S/C22H19BrN2O4/c23-13-4-6-14(7-5-13)24-20(26)11-2-1-3-15(8-11)25-21(27)18-12-9-16-17(10-12)29-22(28)19(16)18/h1-8,12,16-19H,9-10H2,(H,24,26)(H,25,27)/t12-,16-,17-,18-,19-/m0/s1.
What are the key properties of (1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 455.31 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,7R,9S)-N-[3-[(4-bromophenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 22525475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).