N-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C19H28ClN3O2 — CID 18649737

IUPACN-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C
InChIInChI=1S/C19H28ClN3O2/c1-3-4-7-23-8-5-6-15(23)13-21-19(24)16-11-14(20)12-17-18(16)25-10-9-22(17)2/h11-12,15H,3-10,13H2,1-2H3,(H,21,24)/t15-/m0/s1
InChIKeyAHCLBNDBOQTPGQ-HNNXBMFYSA-N
MW365.91 g/mol
LogP3.16
Rot. Bonds6

About N-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 18649737) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is N-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID18649737
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC NameN-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C
InChIInChI=1S/C19H28ClN3O2/c1-3-4-7-23-8-5-6-15(23)13-21-19(24)16-11-14(20)12-17-18(16)25-10-9-22(17)2/h11-12,15H,3-10,13H2,1-2H3,(H,21,24)/t15-/m0/s1
InChIKeyAHCLBNDBOQTPGQ-HNNXBMFYSA-N
XLogP3.16
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 18649737) is N-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C.
What is the InChIKey of N-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is AHCLBNDBOQTPGQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28ClN3O2/c1-3-4-7-23-8-5-6-15(23)13-21-19(24)16-11-14(20)12-17-18(16)25-10-9-22(17)2/h11-12,15H,3-10,13H2,1-2H3,(H,21,24)/t15-/m0/s1.
What are the key properties of N-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
N-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 365.91 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 18649737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).