6-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

C16H23N5O2 — CID 118741430

IUPAC6-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCN1CCN(CC2CC2)C(=O)c2cnc(N3CC[C@@H](O)C3)nc21
InChIInChI=1S/C16H23N5O2/c1-19-6-7-20(9-11-2-3-11)15(23)13-8-17-16(18-14(13)19)21-5-4-12(22)10-21/h8,11-12,22H,2-7,9-10H2,1H3/t12-/m1/s1
InChIKeyLEPRWNJLLLTBNL-GFCCVEGCSA-N
MW317.39 g/mol
LogP0.35
Rot. Bonds3

About 6-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

6-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (PubChem CID 118741430) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 6-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name6-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
PubChem CID118741430
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name6-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCN1CCN(CC2CC2)C(=O)c2cnc(N3CC[C@@H](O)C3)nc21
InChIInChI=1S/C16H23N5O2/c1-19-6-7-20(9-11-2-3-11)15(23)13-8-17-16(18-14(13)19)21-5-4-12(22)10-21/h8,11-12,22H,2-7,9-10H2,1H3/t12-/m1/s1
InChIKeyLEPRWNJLLLTBNL-GFCCVEGCSA-N
XLogP0.35
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 74243755
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CID 70976826
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CID 154214088
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CID 175299864
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CID 43818830
CID 43818830

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The IUPAC name of 6-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (CID 118741430) is 6-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.
What is the SMILES notation for 6-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The canonical SMILES for 6-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is CN1CCN(CC2CC2)C(=O)c2cnc(N3CC[C@@H](O)C3)nc21.
What is the InChIKey of 6-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The InChIKey is LEPRWNJLLLTBNL-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-19-6-7-20(9-11-2-3-11)15(23)13-8-17-16(18-14(13)19)21-5-4-12(22)10-21/h8,11-12,22H,2-7,9-10H2,1H3/t12-/m1/s1.
What are the key properties of 6-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
6-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one has a molecular weight of 317.39 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is sourced from PubChem (CID 118741430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).