(2S)-4-[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H17N5O5 — CID 41022772

IUPAC(2S)-4-[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)c(=O)c2ccccc12
InChIInChI=1S/C20H17N5O5/c21-18(27)15-9-24(13-7-3-4-8-14(13)30-15)16(26)10-25-20(29)12-6-2-1-5-11(12)17(23-25)19(22)28/h1-8,15H,9-10H2,(H2,21,27)(H2,22,28)/t15-/m0/s1
InChIKeyUAFYJAGGAKHIDY-HNNXBMFYSA-N
MW407.39 g/mol
LogP-0.23
Rot. Bonds4

About (2S)-4-[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 41022772) has the molecular formula C20H17N5O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is (2S)-4-[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID41022772
Molecular FormulaC20H17N5O5
Molecular Weight407.39 g/mol
Exact Mass407.12
IUPAC Name(2S)-4-[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)c(=O)c2ccccc12
InChIInChI=1S/C20H17N5O5/c21-18(27)15-9-24(13-7-3-4-8-14(13)30-15)16(26)10-25-20(29)12-6-2-1-5-11(12)17(23-25)19(22)28/h1-8,15H,9-10H2,(H2,21,27)(H2,22,28)/t15-/m0/s1
InChIKeyUAFYJAGGAKHIDY-HNNXBMFYSA-N
XLogP-0.23
TPSA150.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-oxo-3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phthalazine-1-carboxamide
CID 41217382
(2R)-4-[2-(6-methyl-4-oxoquinazolin-3-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51951421
(2S)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8023719
3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9489790
3-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 24632547
3-[2-(cycloheptylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 4963609
4-[2-(ethylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703361
4-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-2-propylphthalazin-1-one
CID 27446764
4-oxo-3-[2-oxo-2-(2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)ethyl]phthalazine-1-carboxamide
CID 167842090
(2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41488091
3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2347297
3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one
CID 40789776

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 41022772) is (2S)-4-[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)c(=O)c2ccccc12.
What is the InChIKey of (2S)-4-[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is UAFYJAGGAKHIDY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17N5O5/c21-18(27)15-9-24(13-7-3-4-8-14(13)30-15)16(26)10-25-20(29)12-6-2-1-5-11(12)17(23-25)19(22)28/h1-8,15H,9-10H2,(H2,21,27)(H2,22,28)/t15-/m0/s1.
What are the key properties of (2S)-4-[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 407.39 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 41022772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).