(1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

C15H18ClN3O3 — CID 155915399

IUPAC(1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESCn1cc(Cl)cc1C(=O)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13
InChIInChI=1S/C15H18ClN3O3/c1-17-9-10(16)7-11(17)14(21)18-5-3-15-12(18)8-13(20)19(15)4-2-6-22-15/h7,9,12H,2-6,8H2,1H3/t12-,15+/m1/s1
InChIKeyNWKBKMKONDPPHF-DOMZBBRYSA-N
MW323.78 g/mol
LogP1.24
Rot. Bonds1

About (1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

(1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (PubChem CID 155915399) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is (1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.

Molecular Properties

Compound Name(1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
PubChem CID155915399
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name(1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESCn1cc(Cl)cc1C(=O)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13
InChIInChI=1S/C15H18ClN3O3/c1-17-9-10(16)7-11(17)14(21)18-5-3-15-12(18)8-13(20)19(15)4-2-6-22-15/h7,9,12H,2-6,8H2,1H3/t12-,15+/m1/s1
InChIKeyNWKBKMKONDPPHF-DOMZBBRYSA-N
XLogP1.24
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The IUPAC name of (1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (CID 155915399) is (1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.
What is the SMILES notation for (1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The canonical SMILES for (1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is Cn1cc(Cl)cc1C(=O)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The InChIKey is NWKBKMKONDPPHF-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H18ClN3O3/c1-17-9-10(16)7-11(17)14(21)18-5-3-15-12(18)8-13(20)19(15)4-2-6-22-15/h7,9,12H,2-6,8H2,1H3/t12-,15+/m1/s1.
What are the key properties of (1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
(1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one has a molecular weight of 323.78 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is sourced from PubChem (CID 155915399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).