[2-methyl-4-(1,4-oxazepan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone

C19H29N5O2 — CID 56890602

IUPAC[2-methyl-4-(1,4-oxazepan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone
SMILESCc1nc2c(c(N3CCCOCC3)n1)CCN(C(=O)N1CCCC1)CC2
InChIInChI=1S/C19H29N5O2/c1-15-20-17-6-11-24(19(25)23-7-2-3-8-23)10-5-16(17)18(21-15)22-9-4-13-26-14-12-22/h2-14H2,1H3
InChIKeyHVILSUOWSGRQTN-UHFFFAOYSA-N
MW359.47 g/mol
LogP1.63
Rot. Bonds1

About [2-methyl-4-(1,4-oxazepan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone

[2-methyl-4-(1,4-oxazepan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone (PubChem CID 56890602) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is [2-methyl-4-(1,4-oxazepan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-methyl-4-(1,4-oxazepan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone
PubChem CID56890602
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name[2-methyl-4-(1,4-oxazepan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone
SMILESCc1nc2c(c(N3CCCOCC3)n1)CCN(C(=O)N1CCCC1)CC2
InChIInChI=1S/C19H29N5O2/c1-15-20-17-6-11-24(19(25)23-7-2-3-8-23)10-5-16(17)18(21-15)22-9-4-13-26-14-12-22/h2-14H2,1H3
InChIKeyHVILSUOWSGRQTN-UHFFFAOYSA-N
XLogP1.63
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(1,4-oxazepan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-methyl-4-(1,4-oxazepan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone (CID 56890602) is [2-methyl-4-(1,4-oxazepan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-methyl-4-(1,4-oxazepan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-methyl-4-(1,4-oxazepan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone is Cc1nc2c(c(N3CCCOCC3)n1)CCN(C(=O)N1CCCC1)CC2.
What is the InChIKey of [2-methyl-4-(1,4-oxazepan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is HVILSUOWSGRQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-15-20-17-6-11-24(19(25)23-7-2-3-8-23)10-5-16(17)18(21-15)22-9-4-13-26-14-12-22/h2-14H2,1H3.
What are the key properties of [2-methyl-4-(1,4-oxazepan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone?
[2-methyl-4-(1,4-oxazepan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 359.47 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(1,4-oxazepan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 56890602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).