(1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H29N3O3S — CID 172656996

IUPAC(1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1ccsc1CN1C[C@@H]2C[C@H](C1)c1ccc(C(=O)N3CCCOCC3)c(=O)n1C2
InChIInChI=1S/C23H29N3O3S/c1-16-5-10-30-21(16)15-24-12-17-11-18(14-24)20-4-3-19(23(28)26(20)13-17)22(27)25-6-2-8-29-9-7-25/h3-5,10,17-18H,2,6-9,11-15H2,1H3/t17-,18+/m0/s1
InChIKeyCBJQMMXVGQDUNK-ZWKOTPCHSA-N
MW427.57 g/mol
LogP2.70
Rot. Bonds3

About (1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172656996) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is (1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172656996
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name(1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1ccsc1CN1C[C@@H]2C[C@H](C1)c1ccc(C(=O)N3CCCOCC3)c(=O)n1C2
InChIInChI=1S/C23H29N3O3S/c1-16-5-10-30-21(16)15-24-12-17-11-18(14-24)20-4-3-19(23(28)26(20)13-17)22(27)25-6-2-8-29-9-7-25/h3-5,10,17-18H,2,6-9,11-15H2,1H3/t17-,18+/m0/s1
InChIKeyCBJQMMXVGQDUNK-ZWKOTPCHSA-N
XLogP2.70
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172671698
(1R,9S)-5-(azepane-1-carbonyl)-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175640494
(1R,9S)-5-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172664885
(1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502315
(1R,9S)-5-(azocane-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172661222
(1R,9S)-5-(2-methylphenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11941321
acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172913071
[(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methanone
CID 807320
(1R,9S)-5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-11-(5-methylhex-4-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172674551
(1R,9S)-11-benzoyl-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 28990870
(1R,9S)-6-oxo-11-(pyrimidin-5-ylmethyl)-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175645768
(1R,9S)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175641951

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172656996) is (1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1ccsc1CN1C[C@@H]2C[C@H](C1)c1ccc(C(=O)N3CCCOCC3)c(=O)n1C2.
What is the InChIKey of (1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is CBJQMMXVGQDUNK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-16-5-10-30-21(16)15-24-12-17-11-18(14-24)20-4-3-19(23(28)26(20)13-17)22(27)25-6-2-8-29-9-7-25/h3-5,10,17-18H,2,6-9,11-15H2,1H3/t17-,18+/m0/s1.
What are the key properties of (1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 427.57 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172656996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).