N-[(3R)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-5-(oxan-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C22H26ClN3O4 — CID 177272912

IUPACN-[(3R)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-5-(oxan-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESO=C(N[C@H]1COc2ccc(Cl)cc2C1)c1cc2n(n1)CCC(CC1CCOCC1)O2
InChIInChI=1S/C22H26ClN3O4/c23-16-1-2-20-15(10-16)11-17(13-29-20)24-22(27)19-12-21-26(25-19)6-3-18(30-21)9-14-4-7-28-8-5-14/h1-2,10,12,14,17-18H,3-9,11,13H2,(H,24,27)/t17-,18?/m1/s1
InChIKeyWVEOUJXIDLZTAP-QNSVNVJESA-N
MW431.92 g/mol
LogP3.24
Rot. Bonds4

About N-[(3R)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-5-(oxan-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

N-[(3R)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-5-(oxan-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 177272912) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is N-[(3R)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-5-(oxan-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-5-(oxan-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID177272912
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC NameN-[(3R)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-5-(oxan-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESO=C(N[C@H]1COc2ccc(Cl)cc2C1)c1cc2n(n1)CCC(CC1CCOCC1)O2
InChIInChI=1S/C22H26ClN3O4/c23-16-1-2-20-15(10-16)11-17(13-29-20)24-22(27)19-12-21-26(25-19)6-3-18(30-21)9-14-4-7-28-8-5-14/h1-2,10,12,14,17-18H,3-9,11,13H2,(H,24,27)/t17-,18?/m1/s1
InChIKeyWVEOUJXIDLZTAP-QNSVNVJESA-N
XLogP3.24
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-5-(oxan-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of N-[(3R)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-5-(oxan-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 177272912) is N-[(3R)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-5-(oxan-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for N-[(3R)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-5-(oxan-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for N-[(3R)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-5-(oxan-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is O=C(N[C@H]1COc2ccc(Cl)cc2C1)c1cc2n(n1)CCC(CC1CCOCC1)O2.
What is the InChIKey of N-[(3R)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-5-(oxan-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is WVEOUJXIDLZTAP-QNSVNVJESA-N. The full InChI is InChI=1S/C22H26ClN3O4/c23-16-1-2-20-15(10-16)11-17(13-29-20)24-22(27)19-12-21-26(25-19)6-3-18(30-21)9-14-4-7-28-8-5-14/h1-2,10,12,14,17-18H,3-9,11,13H2,(H,24,27)/t17-,18?/m1/s1.
What are the key properties of N-[(3R)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-5-(oxan-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
N-[(3R)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-5-(oxan-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 431.92 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-5-(oxan-4-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 177272912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).