(2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide

C16H18N4O3 — CID 72873731

IUPAC(2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide
SMILESCc1nc2c(c(N[C@@H](CO)C(N)=O)n1)Cc1ccccc1OC2
InChIInChI=1S/C16H18N4O3/c1-9-18-13-8-23-14-5-3-2-4-10(14)6-11(13)16(19-9)20-12(7-21)15(17)22/h2-5,12,21H,6-8H2,1H3,(H2,17,22)(H,18,19,20)/t12-/m0/s1
InChIKeyRVUGZONZSGSBLS-LBPRGKRZSA-N
MW314.35 g/mol
LogP0.53
Rot. Bonds4

About (2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide

(2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide (PubChem CID 72873731) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide
PubChem CID72873731
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name(2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide
SMILESCc1nc2c(c(N[C@@H](CO)C(N)=O)n1)Cc1ccccc1OC2
InChIInChI=1S/C16H18N4O3/c1-9-18-13-8-23-14-5-3-2-4-10(14)6-11(13)16(19-9)20-12(7-21)15(17)22/h2-5,12,21H,6-8H2,1H3,(H2,17,22)(H,18,19,20)/t12-/m0/s1
InChIKeyRVUGZONZSGSBLS-LBPRGKRZSA-N
XLogP0.53
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide?
The IUPAC name of (2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide (CID 72873731) is (2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide.
What is the SMILES notation for (2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide?
The canonical SMILES for (2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide is Cc1nc2c(c(N[C@@H](CO)C(N)=O)n1)Cc1ccccc1OC2.
What is the InChIKey of (2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide?
The InChIKey is RVUGZONZSGSBLS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-9-18-13-8-23-14-5-3-2-4-10(14)6-11(13)16(19-9)20-12(7-21)15(17)22/h2-5,12,21H,6-8H2,1H3,(H2,17,22)(H,18,19,20)/t12-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide?
(2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide has a molecular weight of 314.35 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide is sourced from PubChem (CID 72873731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).