cis-(1S,2R)-N-[3-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

C19H26N2O3 — CID 97091538

IUPACcis-(1S,2R)-N-[3-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESCOc1ccc2c(c1)CCCN(C(=O)CCNC(=O)[C@H]1C[C@H]1C)C2
InChIInChI=1S/C19H26N2O3/c1-13-10-17(13)19(23)20-8-7-18(22)21-9-3-4-14-11-16(24-2)6-5-15(14)12-21/h5-6,11,13,17H,3-4,7-10,12H2,1-2H3,(H,20,23)/t13-,17+/m1/s1
InChIKeyPVZYNLTUSBPIPR-DYVFJYSZSA-N
MW330.43 g/mol
LogP2.13
Rot. Bonds5

About cis-(1S,2R)-N-[3-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[3-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 97091538) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is cis-(1S,2R)-N-[3-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[3-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
PubChem CID97091538
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Namecis-(1S,2R)-N-[3-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESCOc1ccc2c(c1)CCCN(C(=O)CCNC(=O)[C@H]1C[C@H]1C)C2
InChIInChI=1S/C19H26N2O3/c1-13-10-17(13)19(23)20-8-7-18(22)21-9-3-4-14-11-16(24-2)6-5-15(14)12-21/h5-6,11,13,17H,3-4,7-10,12H2,1-2H3,(H,20,23)/t13-,17+/m1/s1
InChIKeyPVZYNLTUSBPIPR-DYVFJYSZSA-N
XLogP2.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[3-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[3-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (CID 97091538) is cis-(1S,2R)-N-[3-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[3-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[3-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is COc1ccc2c(c1)CCCN(C(=O)CCNC(=O)[C@H]1C[C@H]1C)C2.
What is the InChIKey of cis-(1S,2R)-N-[3-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is PVZYNLTUSBPIPR-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-13-10-17(13)19(23)20-8-7-18(22)21-9-3-4-14-11-16(24-2)6-5-15(14)12-21/h5-6,11,13,17H,3-4,7-10,12H2,1-2H3,(H,20,23)/t13-,17+/m1/s1.
What are the key properties of cis-(1S,2R)-N-[3-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-[3-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 330.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[3-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 97091538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).