4-benzyl-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3-dihydro-1,4-benzoxazin-6-amine;formamide

C23H23N5O2 — CID 156828014

IUPAC4-benzyl-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3-dihydro-1,4-benzoxazin-6-amine;formamide
SMILESNC=O.c1ccc(CN2CCOc3ccc(Nc4ccc5cc[nH]c5n4)cc32)cc1
InChIInChI=1S/C22H20N4O.CH3NO/c1-2-4-16(5-3-1)15-26-12-13-27-20-8-7-18(14-19(20)26)24-21-9-6-17-10-11-23-22(17)25-21;2-1-3/h1-11,14H,12-13,15H2,(H2,23,24,25);1H,(H2,2,3)
InChIKeyTVZGPLCUXQQGFR-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.81
Rot. Bonds4

About 4-benzyl-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3-dihydro-1,4-benzoxazin-6-amine;formamide

4-benzyl-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3-dihydro-1,4-benzoxazin-6-amine;formamide (PubChem CID 156828014) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-benzyl-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3-dihydro-1,4-benzoxazin-6-amine;formamide.

Molecular Properties

Compound Name4-benzyl-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3-dihydro-1,4-benzoxazin-6-amine;formamide
PubChem CID156828014
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name4-benzyl-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3-dihydro-1,4-benzoxazin-6-amine;formamide
SMILESNC=O.c1ccc(CN2CCOc3ccc(Nc4ccc5cc[nH]c5n4)cc32)cc1
InChIInChI=1S/C22H20N4O.CH3NO/c1-2-4-16(5-3-1)15-26-12-13-27-20-8-7-18(14-19(20)26)24-21-9-6-17-10-11-23-22(17)25-21;2-1-3/h1-11,14H,12-13,15H2,(H2,23,24,25);1H,(H2,2,3)
InChIKeyTVZGPLCUXQQGFR-UHFFFAOYSA-N
XLogP3.81
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea
CID 167463909
1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea
CID 59261279
4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 82379365
N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide;4-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;methane
CID 160909927
3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline
CID 119030808
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide
CID 110639625
2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 70858610
N,N-dimethyl-3-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)benzamide
CID 58512347
4-[(3,5-ditert-butylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carbaldehyde
CID 86593481
benzyl N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamate
CID 110639583
6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 84611768
formic acid;4-(1H-imidazol-5-ylmethyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-amine
CID 143417281

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3-dihydro-1,4-benzoxazin-6-amine;formamide?
The IUPAC name of 4-benzyl-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3-dihydro-1,4-benzoxazin-6-amine;formamide (CID 156828014) is 4-benzyl-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3-dihydro-1,4-benzoxazin-6-amine;formamide.
What is the SMILES notation for 4-benzyl-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3-dihydro-1,4-benzoxazin-6-amine;formamide?
The canonical SMILES for 4-benzyl-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3-dihydro-1,4-benzoxazin-6-amine;formamide is NC=O.c1ccc(CN2CCOc3ccc(Nc4ccc5cc[nH]c5n4)cc32)cc1.
What is the InChIKey of 4-benzyl-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3-dihydro-1,4-benzoxazin-6-amine;formamide?
The InChIKey is TVZGPLCUXQQGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O.CH3NO/c1-2-4-16(5-3-1)15-26-12-13-27-20-8-7-18(14-19(20)26)24-21-9-6-17-10-11-23-22(17)25-21;2-1-3/h1-11,14H,12-13,15H2,(H2,23,24,25);1H,(H2,2,3).
What are the key properties of 4-benzyl-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3-dihydro-1,4-benzoxazin-6-amine;formamide?
4-benzyl-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3-dihydro-1,4-benzoxazin-6-amine;formamide has a molecular weight of 401.47 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3-dihydro-1,4-benzoxazin-6-amine;formamide is sourced from PubChem (CID 156828014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).