6-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-4H-1,4-benzoxazin-3-one

C22H22N4O3 — CID 145271889

IUPAC6-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3nc4cc(NCC5CC5)cc5c4n3CCCO5)cc2N1
InChIInChI=1S/C22H22N4O3/c27-20-12-29-18-5-4-14(8-16(18)24-20)22-25-17-9-15(23-11-13-2-3-13)10-19-21(17)26(22)6-1-7-28-19/h4-5,8-10,13,23H,1-3,6-7,11-12H2,(H,24,27)
InChIKeyRDZMCRQJWPSYQE-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.64
Rot. Bonds4

About 6-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-4H-1,4-benzoxazin-3-one

6-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 145271889) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 6-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-4H-1,4-benzoxazin-3-one
PubChem CID145271889
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name6-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3nc4cc(NCC5CC5)cc5c4n3CCCO5)cc2N1
InChIInChI=1S/C22H22N4O3/c27-20-12-29-18-5-4-14(8-16(18)24-20)22-25-17-9-15(23-11-13-2-3-13)10-19-21(17)26(22)6-1-7-28-19/h4-5,8-10,13,23H,1-3,6-7,11-12H2,(H,24,27)
InChIKeyRDZMCRQJWPSYQE-UHFFFAOYSA-N
XLogP3.64
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

N-(cyclopropylmethyl)-2-(5-methylsulfanyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine
CID 155032578
6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 62387189
6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115207268
(2S)-2-cyclopropyl-2-[[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
CID 126700671
6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115208592
(2S)-2-cyclopropyl-2-[[2-(1-methyl-6-oxo-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
CID 126700497
(2S)-2-cyclopropyl-2-[[2-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetic acid
CID 140847400
6-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2999460
2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid
CID 126700606
6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 7529091
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78957972
6-[6-(4-chlorophenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 86093145

Frequently Asked Questions

What is the IUPAC name of 6-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-4H-1,4-benzoxazin-3-one (CID 145271889) is 6-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3nc4cc(NCC5CC5)cc5c4n3CCCO5)cc2N1.
What is the InChIKey of 6-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is RDZMCRQJWPSYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-20-12-29-18-5-4-14(8-16(18)24-20)22-25-17-9-15(23-11-13-2-3-13)10-19-21(17)26(22)6-1-7-28-19/h4-5,8-10,13,23H,1-3,6-7,11-12H2,(H,24,27).
What are the key properties of 6-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-4H-1,4-benzoxazin-3-one?
6-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 390.44 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 145271889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).