(1S,2S,3R,4S,5S,7S,8S,9R)-4-(4-propyl-1,4-diazepane-1-carbonyl)pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one

C19H26N2O2 — CID 124860938

IUPAC(1S,2S,3R,4S,5S,7S,8S,9R)-4-(4-propyl-1,4-diazepane-1-carbonyl)pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one
SMILESCCCN1CCCN(C(=O)[C@]23[C@@H]4[C@H]5C[C@@H]6[C@H](C(=O)[C@H]2[C@@H]64)[C@H]53)CC1
InChIInChI=1S/C19H26N2O2/c1-2-4-20-5-3-6-21(8-7-20)18(23)19-14-11-9-10-12(14)16(19)17(22)13(10)15(11)19/h10-16H,2-9H2,1H3/t10-,11+,12-,13-,14+,15-,16+,19-/m0/s1
InChIKeyFKXQHWFMWLKYFG-OXLKPNBTSA-N
MW314.43 g/mol
LogP1.26
Rot. Bonds3

About (1S,2S,3R,4S,5S,7S,8S,9R)-4-(4-propyl-1,4-diazepane-1-carbonyl)pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one

(1S,2S,3R,4S,5S,7S,8S,9R)-4-(4-propyl-1,4-diazepane-1-carbonyl)pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one (PubChem CID 124860938) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1S,2S,3R,4S,5S,7S,8S,9R)-4-(4-propyl-1,4-diazepane-1-carbonyl)pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one.

Molecular Properties

Compound Name(1S,2S,3R,4S,5S,7S,8S,9R)-4-(4-propyl-1,4-diazepane-1-carbonyl)pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one
PubChem CID124860938
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(1S,2S,3R,4S,5S,7S,8S,9R)-4-(4-propyl-1,4-diazepane-1-carbonyl)pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one
SMILESCCCN1CCCN(C(=O)[C@]23[C@@H]4[C@H]5C[C@@H]6[C@H](C(=O)[C@H]2[C@@H]64)[C@H]53)CC1
InChIInChI=1S/C19H26N2O2/c1-2-4-20-5-3-6-21(8-7-20)18(23)19-14-11-9-10-12(14)16(19)17(22)13(10)15(11)19/h10-16H,2-9H2,1H3/t10-,11+,12-,13-,14+,15-,16+,19-/m0/s1
InChIKeyFKXQHWFMWLKYFG-OXLKPNBTSA-N
XLogP1.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,3R,4S,5S,7S,8S,9R)-4-(4-propyl-1,4-diazepane-1-carbonyl)pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,5S,7S,8S,9R)-4-(4-propyl-1,4-diazepane-1-carbonyl)pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one?
The IUPAC name of (1S,2S,3R,4S,5S,7S,8S,9R)-4-(4-propyl-1,4-diazepane-1-carbonyl)pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one (CID 124860938) is (1S,2S,3R,4S,5S,7S,8S,9R)-4-(4-propyl-1,4-diazepane-1-carbonyl)pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one.
What is the SMILES notation for (1S,2S,3R,4S,5S,7S,8S,9R)-4-(4-propyl-1,4-diazepane-1-carbonyl)pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one?
The canonical SMILES for (1S,2S,3R,4S,5S,7S,8S,9R)-4-(4-propyl-1,4-diazepane-1-carbonyl)pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one is CCCN1CCCN(C(=O)[C@]23[C@@H]4[C@H]5C[C@@H]6[C@H](C(=O)[C@H]2[C@@H]64)[C@H]53)CC1.
What is the InChIKey of (1S,2S,3R,4S,5S,7S,8S,9R)-4-(4-propyl-1,4-diazepane-1-carbonyl)pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one?
The InChIKey is FKXQHWFMWLKYFG-OXLKPNBTSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-2-4-20-5-3-6-21(8-7-20)18(23)19-14-11-9-10-12(14)16(19)17(22)13(10)15(11)19/h10-16H,2-9H2,1H3/t10-,11+,12-,13-,14+,15-,16+,19-/m0/s1.
What are the key properties of (1S,2S,3R,4S,5S,7S,8S,9R)-4-(4-propyl-1,4-diazepane-1-carbonyl)pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one?
(1S,2S,3R,4S,5S,7S,8S,9R)-4-(4-propyl-1,4-diazepane-1-carbonyl)pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one has a molecular weight of 314.43 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,5S,7S,8S,9R)-4-(4-propyl-1,4-diazepane-1-carbonyl)pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one is sourced from PubChem (CID 124860938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).