(2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

C19H32N4O3 — CID 45361085

IUPAC(2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1[C@@H](CCC(=O)N2CCOCC2)CNC(=O)[C@@H]2[C@H]1CCN2CC1CC1
InChIInChI=1S/C19H32N4O3/c1-21-15(4-5-17(24)22-8-10-26-11-9-22)12-20-19(25)18-16(21)6-7-23(18)13-14-2-3-14/h14-16,18H,2-13H2,1H3,(H,20,25)/t15-,16+,18-/m0/s1
InChIKeyBENPNZNFVNLSPC-JZXOWHBKSA-N
MW364.49 g/mol
LogP-0.09
Rot. Bonds5

About (2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

(2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 45361085) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is (2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
PubChem CID45361085
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Name(2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1[C@@H](CCC(=O)N2CCOCC2)CNC(=O)[C@@H]2[C@H]1CCN2CC1CC1
InChIInChI=1S/C19H32N4O3/c1-21-15(4-5-17(24)22-8-10-26-11-9-22)12-20-19(25)18-16(21)6-7-23(18)13-14-2-3-14/h14-16,18H,2-13H2,1H3,(H,20,25)/t15-,16+,18-/m0/s1
InChIKeyBENPNZNFVNLSPC-JZXOWHBKSA-N
XLogP-0.09
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of (2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (CID 45361085) is (2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for (2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for (2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is CN1[C@@H](CCC(=O)N2CCOCC2)CNC(=O)[C@@H]2[C@H]1CCN2CC1CC1.
What is the InChIKey of (2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is BENPNZNFVNLSPC-JZXOWHBKSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-21-15(4-5-17(24)22-8-10-26-11-9-22)12-20-19(25)18-16(21)6-7-23(18)13-14-2-3-14/h14-16,18H,2-13H2,1H3,(H,20,25)/t15-,16+,18-/m0/s1.
What are the key properties of (2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
(2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 364.49 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 45361085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).